(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C24H23N3O5 — CID 59901422

IUPAC(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C24H23N3O5/c25-23(30)26-20-8-4-7-19(14-20)18-11-9-16(10-12-18)13-21(22(28)29)27-24(31)32-15-17-5-2-1-3-6-17/h1-12,14,21H,13,15H2,(H,27,31)(H,28,29)(H3,25,26,30)/t21-/m0/s1
InChIKeyFIYKCPRWXVGUMM-NRFANRHFSA-N
MW433.46 g/mol
LogP3.77
Rot. Bonds8

About (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59901422) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59901422
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C24H23N3O5/c25-23(30)26-20-8-4-7-19(14-20)18-11-9-16(10-12-18)13-21(22(28)29)27-24(31)32-15-17-5-2-1-3-6-17/h1-12,14,21H,13,15H2,(H,27,31)(H,28,29)(H3,25,26,30)/t21-/m0/s1
InChIKeyFIYKCPRWXVGUMM-NRFANRHFSA-N
XLogP3.77
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59901422) is (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is NC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FIYKCPRWXVGUMM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O5/c25-23(30)26-20-8-4-7-19(14-20)18-11-9-16(10-12-18)13-21(22(28)29)27-24(31)32-15-17-5-2-1-3-6-17/h1-12,14,21H,13,15H2,(H,27,31)(H,28,29)(H3,25,26,30)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 433.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59901422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).