(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

C21H31N3O8S — CID 131704476

IUPAC(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIInChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17+,20?/m0/s1
InChIKeyBSPZFJDYQHDZNR-ZEVUXNIQSA-N
MW485.56 g/mol
LogP0.54
Rot. Bonds11

About (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid (PubChem CID 131704476) has the molecular formula C21H31N3O8S and a molecular weight of 485.56 g/mol. Its IUPAC name is (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
PubChem CID131704476
Molecular FormulaC21H31N3O8S
Molecular Weight485.56 g/mol
Exact Mass485.18
IUPAC Name(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIInChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17+,20?/m0/s1
InChIKeyBSPZFJDYQHDZNR-ZEVUXNIQSA-N
XLogP0.54
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969
(2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 166771772
(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 172643541
(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 164889303
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid
CID 134211435
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid
CID 134211437
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 155818923
2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 166771777
sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 166633031
(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 156883780
sodium (2S)-2-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 118737651
(2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 167433894

Frequently Asked Questions

What is the IUPAC name of (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
The IUPAC name of (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid (CID 131704476) is (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
The canonical SMILES for (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)O.
What is the InChIKey of (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
The InChIKey is BSPZFJDYQHDZNR-ZEVUXNIQSA-N. The full InChI is InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17+,20?/m0/s1.
What are the key properties of (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid has a molecular weight of 485.56 g/mol, XLogP of 0.54, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 131704476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).