(2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid

C14H27N3O4 — CID 54173113

IUPAC(2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)N)C(=O)C(C)(C)N
InChIInChI=1S/C14H27N3O4/c1-8(2)7-9(10(18)19)17(11(20)13(3,4)15)12(21)14(5,6)16/h8-9H,7,15-16H2,1-6H3,(H,18,19)/t9-/m0/s1
InChIKeyOWKFTWKDCOWHGD-VIFPVBQESA-N
MW301.39 g/mol
LogP0.32
Rot. Bonds6

About (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid

(2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid (PubChem CID 54173113) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid
PubChem CID54173113
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)N)C(=O)C(C)(C)N
InChIInChI=1S/C14H27N3O4/c1-8(2)7-9(10(18)19)17(11(20)13(3,4)15)12(21)14(5,6)16/h8-9H,7,15-16H2,1-6H3,(H,18,19)/t9-/m0/s1
InChIKeyOWKFTWKDCOWHGD-VIFPVBQESA-N
XLogP0.32
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid (CID 54173113) is (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)N)C(=O)C(C)(C)N.
What is the InChIKey of (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is OWKFTWKDCOWHGD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H27N3O4/c1-8(2)7-9(10(18)19)17(11(20)13(3,4)15)12(21)14(5,6)16/h8-9H,7,15-16H2,1-6H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid?
(2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 54173113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).