(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide

C11H22N4O3 — CID 138590999

IUPAC(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C11H22N4O3/c1-6(2)4-8(10(13)17)15-11(18)9(5-12)14-7(3)16/h6,8-9H,4-5,12H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t8-,9-/m0/s1
InChIKeyNOLCLKMBKGDPDA-IUCAKERBSA-N
MW258.32 g/mol
LogP-1.53
Rot. Bonds7

About (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide (PubChem CID 138590999) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide
PubChem CID138590999
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C11H22N4O3/c1-6(2)4-8(10(13)17)15-11(18)9(5-12)14-7(3)16/h6,8-9H,4-5,12H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t8-,9-/m0/s1
InChIKeyNOLCLKMBKGDPDA-IUCAKERBSA-N
XLogP-1.53
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-1.53
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-3-aminopropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide (CID 138590999) is (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide is CC(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide?
The InChIKey is NOLCLKMBKGDPDA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-6(2)4-8(10(13)17)15-11(18)9(5-12)14-7(3)16/h6,8-9H,4-5,12H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide has a molecular weight of 258.32 g/mol, XLogP of -1.53, 7 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-3-aminopropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 138590999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).