(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid

C22H32N2O6 — CID 66847200

IUPAC(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
SMILESC=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C22H32N2O6/c1-7-12-29-16-10-8-15(9-11-16)13-17(23-21(28)30-22(4,5)6)19(25)24-18(14(2)3)20(26)27/h7-11,14,17-18H,1,12-13H2,2-6H3,(H,23,28)(H,24,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyHOUXFSIQONNLML-ROUUACIJSA-N
MW420.51 g/mol
LogP2.91
Rot. Bonds10

About (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid (PubChem CID 66847200) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
PubChem CID66847200
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
SMILESC=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C22H32N2O6/c1-7-12-29-16-10-8-15(9-11-16)13-17(23-21(28)30-22(4,5)6)19(25)24-18(14(2)3)20(26)27/h7-11,14,17-18H,1,12-13H2,2-6H3,(H,23,28)(H,24,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyHOUXFSIQONNLML-ROUUACIJSA-N
XLogP2.91
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
prop-2-enyl (2S)-3-methyl-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 11733699
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 10101746
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid (CID 66847200) is (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid is C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid?
The InChIKey is HOUXFSIQONNLML-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-7-12-29-16-10-8-15(9-11-16)13-17(23-21(28)30-22(4,5)6)19(25)24-18(14(2)3)20(26)27/h7-11,14,17-18H,1,12-13H2,2-6H3,(H,23,28)(H,24,25)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid has a molecular weight of 420.51 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 66847200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).