(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide

C13H27N3O2 — CID 82961438

IUPAC(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
SMILESCC(C)CC(C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H27N3O2/c1-8(2)6-10(5)16-11(17)7-15-13(18)12(14)9(3)4/h8-10,12H,6-7,14H2,1-5H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1
InChIKeySRDZBXHZYIWJFE-KFJBMODSSA-N
MW257.38 g/mol
LogP0.64
Rot. Bonds7

About (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide (PubChem CID 82961438) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
PubChem CID82961438
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
SMILESCC(C)CC(C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H27N3O2/c1-8(2)6-10(5)16-11(17)7-15-13(18)12(14)9(3)4/h8-10,12H,6-7,14H2,1-5H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1
InChIKeySRDZBXHZYIWJFE-KFJBMODSSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide with MolForge

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Related Compounds

(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
CID 103885028
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927284
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 22336890
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
(2S)-2-amino-N-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961919
(2S)-2-amino-N-[2-[[(1R)-1-cyclohexylethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82961708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide (CID 82961438) is (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide is CC(C)CC(C)NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide?
The InChIKey is SRDZBXHZYIWJFE-KFJBMODSSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-8(2)6-10(5)16-11(17)7-15-13(18)12(14)9(3)4/h8-10,12H,6-7,14H2,1-5H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide has a molecular weight of 257.38 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide is sourced from PubChem (CID 82961438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).