tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

C25H35N3O8 — CID 134322954

IUPACtert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESC=CCOC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O8/c1-6-14-34-21(30)15-26-23(32)19(12-13-20(29)36-25(3,4)5)28-22(31)17(2)27-24(33)35-16-18-10-8-7-9-11-18/h6-11,17,19H,1,12-16H2,2-5H3,(H,26,32)(H,27,33)(H,28,31)/t17-,19-/m0/s1
InChIKeyRBGRKCFCVYWFSB-HKUYNNGSSA-N
MW505.57 g/mol
LogP1.75
Rot. Bonds13

About tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (PubChem CID 134322954) has the molecular formula C25H35N3O8 and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
PubChem CID134322954
Molecular FormulaC25H35N3O8
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Nametert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESC=CCOC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O8/c1-6-14-34-21(30)15-26-23(32)19(12-13-20(29)36-25(3,4)5)28-22(31)17(2)27-24(33)35-16-18-10-8-7-9-11-18/h6-11,17,19H,1,12-16H2,2-5H3,(H,26,32)(H,27,33)(H,28,31)/t17-,19-/m0/s1
InChIKeyRBGRKCFCVYWFSB-HKUYNNGSSA-N
XLogP1.75
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate
CID 135202310
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
tert-butyl (4S)-4-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoate
CID 131710172
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 90811182
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (CID 134322954) is tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is C=CCOC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The InChIKey is RBGRKCFCVYWFSB-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H35N3O8/c1-6-14-34-21(30)15-26-23(32)19(12-13-20(29)36-25(3,4)5)28-22(31)17(2)27-24(33)35-16-18-10-8-7-9-11-18/h6-11,17,19H,1,12-16H2,2-5H3,(H,26,32)(H,27,33)(H,28,31)/t17-,19-/m0/s1.
What are the key properties of tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate has a molecular weight of 505.57 g/mol, XLogP of 1.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 134322954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).