(2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide

C12H24N4O3 — CID 138590883

IUPAC(2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C12H24N4O3/c1-7(2)6-10(11(14)18)16-12(19)9(4-5-13)15-8(3)17/h7,9-10H,4-6,13H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,10-/m0/s1
InChIKeyNQOFDAVXLYCOSS-UWVGGRQHSA-N
MW272.35 g/mol
LogP-1.14
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide (PubChem CID 138590883) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide
PubChem CID138590883
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name(2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C12H24N4O3/c1-7(2)6-10(11(14)18)16-12(19)9(4-5-13)15-8(3)17/h7,9-10H,4-6,13H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,10-/m0/s1
InChIKeyNQOFDAVXLYCOSS-UWVGGRQHSA-N
XLogP-1.14
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide (CID 138590883) is (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide is CC(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide?
The InChIKey is NQOFDAVXLYCOSS-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-7(2)6-10(11(14)18)16-12(19)9(4-5-13)15-8(3)17/h7,9-10H,4-6,13H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide has a molecular weight of 272.35 g/mol, XLogP of -1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-4-aminobutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 138590883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).