1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid

C23H24N2O7 — CID 159774287

IUPAC1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)C1(C(=O)O)CC1NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H24N2O7/c24-18(16(20(27)28)11-14-7-3-1-4-8-14)19(26)23(21(29)30)12-17(23)25-22(31)32-13-15-9-5-2-6-10-15/h1-10,16-18H,11-13,24H2,(H,25,31)(H,27,28)(H,29,30)/t16?,17?,18-,23?/m0/s1
InChIKeyNGNJUCRGLWAOSY-RNBBLLSTSA-N
MW440.45 g/mol
LogP1.60
Rot. Bonds10

About 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid

1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid (PubChem CID 159774287) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
PubChem CID159774287
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)C1(C(=O)O)CC1NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H24N2O7/c24-18(16(20(27)28)11-14-7-3-1-4-8-14)19(26)23(21(29)30)12-17(23)25-22(31)32-13-15-9-5-2-6-10-15/h1-10,16-18H,11-13,24H2,(H,25,31)(H,27,28)(H,29,30)/t16?,17?,18-,23?/m0/s1
InChIKeyNGNJUCRGLWAOSY-RNBBLLSTSA-N
XLogP1.60
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptane-4-carboxylic acid
CID 126640135
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
(3S)-4-[[(1S)-1-aminoethyl]amino]-2-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57083743
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid
CID 173400610
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid (CID 159774287) is 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid is N[C@H](C(=O)C1(C(=O)O)CC1NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
The InChIKey is NGNJUCRGLWAOSY-RNBBLLSTSA-N. The full InChI is InChI=1S/C23H24N2O7/c24-18(16(20(27)28)11-14-7-3-1-4-8-14)19(26)23(21(29)30)12-17(23)25-22(31)32-13-15-9-5-2-6-10-15/h1-10,16-18H,11-13,24H2,(H,25,31)(H,27,28)(H,29,30)/t16?,17?,18-,23?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 1.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-carboxy-4-phenylbutanoyl]-2-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159774287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).