(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C22H30N4O5 — CID 14890086

IUPAC(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C22H30N4O5/c1-2-3-4-8-11-31-22(30)26-18(12-16-9-6-5-7-10-16)20(27)25-19(21(28)29)13-17-14-23-15-24-17/h5-7,9-10,14-15,18-19H,2-4,8,11-13H2,1H3,(H,23,24)(H,25,27)(H,26,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyBKMRGSSYFAEEGH-OALUTQOASA-N
MW430.51 g/mol
LogP2.44
Rot. Bonds13

About (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 14890086) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID14890086
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C22H30N4O5/c1-2-3-4-8-11-31-22(30)26-18(12-16-9-6-5-7-10-16)20(27)25-19(21(28)29)13-17-14-23-15-24-17/h5-7,9-10,14-15,18-19H,2-4,8,11-13H2,1H3,(H,23,24)(H,25,27)(H,26,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyBKMRGSSYFAEEGH-OALUTQOASA-N
XLogP2.44
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46878961
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 46879273
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18502375
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 14890086) is (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BKMRGSSYFAEEGH-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N4O5/c1-2-3-4-8-11-31-22(30)26-18(12-16-9-6-5-7-10-16)20(27)25-19(21(28)29)13-17-14-23-15-24-17/h5-7,9-10,14-15,18-19H,2-4,8,11-13H2,1H3,(H,23,24)(H,25,27)(H,26,30)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 430.51 g/mol, XLogP of 2.44, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 14890086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).