(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C18H18N2O5 — CID 10854772

IUPAC(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H18N2O5/c21-16(22)11-15(17(23)19-14-9-5-2-6-10-14)20-18(24)25-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,23)(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyDDVUCYOIBAMPSY-HNNXBMFYSA-N
MW342.35 g/mol
LogP2.39
Rot. Bonds7

About (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 10854772) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID10854772
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H18N2O5/c21-16(22)11-15(17(23)19-14-9-5-2-6-10-14)20-18(24)25-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,23)(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyDDVUCYOIBAMPSY-HNNXBMFYSA-N
XLogP2.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 10854772) is (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is DDVUCYOIBAMPSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-16(22)11-15(17(23)19-14-9-5-2-6-10-14)20-18(24)25-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,23)(H,20,24)(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 10854772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).