(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid

C29H43N3O9 — CID 145450687

IUPAC(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H43N3O9/c1-8-17-39-26(37)30-16-12-15-21(25(35)36)31-24(34)22(18-20-13-10-9-11-14-20)32(27(38)41-29(5,6)7)19-23(33)40-28(2,3)4/h8-11,13-14,21-22H,1,12,15-19H2,2-7H3,(H,30,37)(H,31,34)(H,35,36)/t21-,22-/m0/s1
InChIKeyPYMVJOOONWKWTQ-VXKWHMMOSA-N
MW577.68 g/mol
LogP3.44
Rot. Bonds14

About (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid (PubChem CID 145450687) has the molecular formula C29H43N3O9 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
PubChem CID145450687
Molecular FormulaC29H43N3O9
Molecular Weight577.68 g/mol
Exact Mass577.30
IUPAC Name(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H43N3O9/c1-8-17-39-26(37)30-16-12-15-21(25(35)36)31-24(34)22(18-20-13-10-9-11-14-20)32(27(38)41-29(5,6)7)19-23(33)40-28(2,3)4/h8-11,13-14,21-22H,1,12,15-19H2,2-7H3,(H,30,37)(H,31,34)(H,35,36)/t21-,22-/m0/s1
InChIKeyPYMVJOOONWKWTQ-VXKWHMMOSA-N
XLogP3.44
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 134213511
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate
CID 58484891
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
CID 155904446
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid (CID 145450687) is (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid is C=CCOC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
The InChIKey is PYMVJOOONWKWTQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H43N3O9/c1-8-17-39-26(37)30-16-12-15-21(25(35)36)31-24(34)22(18-20-13-10-9-11-14-20)32(27(38)41-29(5,6)7)19-23(33)40-28(2,3)4/h8-11,13-14,21-22H,1,12,15-19H2,2-7H3,(H,30,37)(H,31,34)(H,35,36)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid?
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid has a molecular weight of 577.68 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 145450687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).