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

C21H35N3O4 — CID 24776248

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyUAKSHOFNSRIWSZ-ROUUACIJSA-N
MW393.53 g/mol
LogP3.28
Rot. Bonds10

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

(2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 24776248) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID24776248
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyUAKSHOFNSRIWSZ-ROUUACIJSA-N
XLogP3.28
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.28
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-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 24776248) is (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is UAKSHOFNSRIWSZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 393.53 g/mol, XLogP of 3.28, 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-(2-cyclohexylpropan-2-yl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24776248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).