(2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid

C16H30N2O4 — CID 54394267

IUPAC(2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h10-14,19H,3-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeyVIVDMMPNUGOVRE-RDBSUJKOSA-N
MW314.43 g/mol
LogP1.26
Rot. Bonds8

About (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 54394267) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID54394267
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h10-14,19H,3-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeyVIVDMMPNUGOVRE-RDBSUJKOSA-N
XLogP1.26
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 54394267) is (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is VIVDMMPNUGOVRE-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h10-14,19H,3-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 314.43 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54394267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).