[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid

C32H40N2O11 — CID 87760550

IUPAC[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C(=O)O)[C@@H](C)C(=O)OC(=O)[C@H](C)N(C(=O)O)[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C32H40N2O11/c1-5-43-29(37)25(19-17-23-13-9-7-10-14-23)33(31(39)40)21(3)27(35)45-28(36)22(4)34(32(41)42)26(30(38)44-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3,(H,39,40)(H,41,42)/t21-,22-,25-,26-/m0/s1
InChIKeyNAGSHKRYVVCCIQ-JPMIEVGJSA-N
MW628.68 g/mol
LogP3.92
Rot. Bonds16

About [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid (PubChem CID 87760550) has the molecular formula C32H40N2O11 and a molecular weight of 628.68 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
PubChem CID87760550
Molecular FormulaC32H40N2O11
Molecular Weight628.68 g/mol
Exact Mass628.26
IUPAC Name[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C(=O)O)[C@@H](C)C(=O)OC(=O)[C@H](C)N(C(=O)O)[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C32H40N2O11/c1-5-43-29(37)25(19-17-23-13-9-7-10-14-23)33(31(39)40)21(3)27(35)45-28(36)22(4)34(32(41)42)26(30(38)44-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3,(H,39,40)(H,41,42)/t21-,22-,25-,26-/m0/s1
InChIKeyNAGSHKRYVVCCIQ-JPMIEVGJSA-N
XLogP3.92
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 54202281
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 13376527
ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
CID 143057503
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-amino-N-[4-(cyclodecapentaenyl)butan-2-yl]-N-methylacetamide
CID 123171697
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid (CID 87760550) is [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid is CCOC(=O)[C@H](CCc1ccccc1)N(C(=O)O)[C@@H](C)C(=O)OC(=O)[C@H](C)N(C(=O)O)[C@@H](CCc1ccccc1)C(=O)OCC.
What is the InChIKey of [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The InChIKey is NAGSHKRYVVCCIQ-JPMIEVGJSA-N. The full InChI is InChI=1S/C32H40N2O11/c1-5-43-29(37)25(19-17-23-13-9-7-10-14-23)33(31(39)40)21(3)27(35)45-28(36)22(4)34(32(41)42)26(30(38)44-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3,(H,39,40)(H,41,42)/t21-,22-,25-,26-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid has a molecular weight of 628.68 g/mol, XLogP of 3.92, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87760550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).