(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C27H28N4O5 — CID 57153965

IUPAC(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC[C@H](N)C(=O)N1C=C(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)N(c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H28N4O5/c1-18(28)25(32)30-15-23(31(17-30)22-12-11-20-9-5-6-10-21(20)13-22)14-24(26(33)34)29-27(35)36-16-19-7-3-2-4-8-19/h2-13,15,18,24H,14,16-17,28H2,1H3,(H,29,35)(H,33,34)/t18-,24-/m0/s1
InChIKeyVOPVONBWQQNYTJ-UUOWRZLLSA-N
MW488.54 g/mol
LogP3.40
Rot. Bonds8

About (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 57153965) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID57153965
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC[C@H](N)C(=O)N1C=C(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)N(c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H28N4O5/c1-18(28)25(32)30-15-23(31(17-30)22-12-11-20-9-5-6-10-21(20)13-22)14-24(26(33)34)29-27(35)36-16-19-7-3-2-4-8-19/h2-13,15,18,24H,14,16-17,28H2,1H3,(H,29,35)(H,33,34)/t18-,24-/m0/s1
InChIKeyVOPVONBWQQNYTJ-UUOWRZLLSA-N
XLogP3.40
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57213756
ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate
CID 56637634
benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57007799
2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate
CID 57183501
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57238444
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57241853
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 57153965) is (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is C[C@H](N)C(=O)N1C=C(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)N(c2ccc3ccccc3c2)C1.
What is the InChIKey of (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VOPVONBWQQNYTJ-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-18(28)25(32)30-15-23(31(17-30)22-12-11-20-9-5-6-10-21(20)13-22)14-24(26(33)34)29-27(35)36-16-19-7-3-2-4-8-19/h2-13,15,18,24H,14,16-17,28H2,1H3,(H,29,35)(H,33,34)/t18-,24-/m0/s1.
What are the key properties of (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 488.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 57153965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).