(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C24H24N4O6 — CID 139699976

IUPAC(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1ccc(N2CC[C@@H](CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)C2=O)cc1
InChIInChI=1S/C24H24N4O6/c25-13-16-6-8-19(9-7-16)28-11-10-18(22(28)30)12-21(29)26-14-20(23(31)32)27-24(33)34-15-17-4-2-1-3-5-17/h1-9,18,20H,10-12,14-15H2,(H,26,29)(H,27,33)(H,31,32)/t18-,20-/m0/s1
InChIKeyGTBLDISGJVBPSB-ICSRJNTNSA-N
MW464.48 g/mol
LogP1.80
Rot. Bonds9

About (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 139699976) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID139699976
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1ccc(N2CC[C@@H](CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)C2=O)cc1
InChIInChI=1S/C24H24N4O6/c25-13-16-6-8-19(9-7-16)28-11-10-18(22(28)30)12-21(29)26-14-20(23(31)32)27-24(33)34-15-17-4-2-1-3-5-17/h1-9,18,20H,10-12,14-15H2,(H,26,29)(H,27,33)(H,31,32)/t18-,20-/m0/s1
InChIKeyGTBLDISGJVBPSB-ICSRJNTNSA-N
XLogP1.80
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
4-(3-amino-2-oxopyrrolidin-1-yl)benzonitrile;2-hydroxy-2-phenylacetic acid
CID 85050210
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18328788
4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 70024052
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 139699976) is (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is N#Cc1ccc(N2CC[C@@H](CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)C2=O)cc1.
What is the InChIKey of (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is GTBLDISGJVBPSB-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H24N4O6/c25-13-16-6-8-19(9-7-16)28-11-10-18(22(28)30)12-21(29)26-14-20(23(31)32)27-24(33)34-15-17-4-2-1-3-5-17/h1-9,18,20H,10-12,14-15H2,(H,26,29)(H,27,33)(H,31,32)/t18-,20-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 464.48 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 139699976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).