(2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C19H31N3O4 — CID 24776239

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1CC1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)11-14-6-4-3-5-7-14/h10,12-14,16-17,21H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyQKFPFTULJDWOBY-IRXDYDNUSA-N
MW365.47 g/mol
LogP2.55
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 24776239) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID24776239
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1CC1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)11-14-6-4-3-5-7-14/h10,12-14,16-17,21H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyQKFPFTULJDWOBY-IRXDYDNUSA-N
XLogP2.55
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 24776239) is (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cncn1CC1CCCCC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is QKFPFTULJDWOBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)11-14-6-4-3-5-7-14/h10,12-14,16-17,21H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 365.47 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[3-(cyclohexylmethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).