(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid

C21H23N3O4 — CID 68883987

IUPAC(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(O)(c1ccc2cc(C(=O)N[C@@H](C)C(=O)O)ccc2c1)c1cnc[nH]1
InChIInChI=1S/C21H23N3O4/c1-12(2)21(28,18-10-22-11-23-18)17-7-6-14-8-16(5-4-15(14)9-17)19(25)24-13(3)20(26)27/h4-13,28H,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t13-,21?/m0/s1
InChIKeyCWFUBZQMBKUJGP-JRTLGTJJSA-N
MW381.43 g/mol
LogP2.66
Rot. Bonds6

About (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid

(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 68883987) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID68883987
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(O)(c1ccc2cc(C(=O)N[C@@H](C)C(=O)O)ccc2c1)c1cnc[nH]1
InChIInChI=1S/C21H23N3O4/c1-12(2)21(28,18-10-22-11-23-18)17-7-6-14-8-16(5-4-15(14)9-17)19(25)24-13(3)20(26)27/h4-13,28H,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t13-,21?/m0/s1
InChIKeyCWFUBZQMBKUJGP-JRTLGTJJSA-N
XLogP2.66
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-ethyl-6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 22737877
6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-N-methoxynaphthalene-2-carboxamide
CID 18769145
1H-imidazol-5-yl-(6-methoxynaphthalen-2-yl)methanone;1-(1H-imidazol-5-yl)-1-(6-methoxynaphthalen-2-yl)-2-methylpropan-1-ol
CID 158043294
6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-3-methoxynaphthalen-2-ol
CID 22018386
1-(2,3-dihydrobenzo[f][1]benzofuran-6-yl)-1-(1H-imidazol-5-yl)-2-methylpropan-1-ol
CID 18769089
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
(2R)-2-(1H-indazole-6-carbonylamino)propanoic acid
CID 51888645
1-(1H-imidazol-5-yl)-1-[6-methoxy-5-(2-methoxyethyl)naphthalen-2-yl]-2-methylpropan-1-ol
CID 70197982
N-tert-butyl-4-[1-hydroxy-1-(1H-imidazol-5-yl)propyl]benzamide
CID 19422021
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
1-(6-ethoxynaphthalen-2-yl)-1-(1H-imidazol-5-yl)-2-methylpropan-1-ol;1-(6-ethoxynaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 157221033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid (CID 68883987) is (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid is CC(C)C(O)(c1ccc2cc(C(=O)N[C@@H](C)C(=O)O)ccc2c1)c1cnc[nH]1.
What is the InChIKey of (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is CWFUBZQMBKUJGP-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12(2)21(28,18-10-22-11-23-18)17-7-6-14-8-16(5-4-15(14)9-17)19(25)24-13(3)20(26)27/h4-13,28H,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t13-,21?/m0/s1.
What are the key properties of (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid?
(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).