(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid

C9H18N2O3 — CID 87360410

IUPAC(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
SMILESCCC(C)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C9H18N2O3/c1-3-6(2)11-7(9(10)14)4-5-8(12)13/h6-7,11H,3-5H2,1-2H3,(H2,10,14)(H,12,13)/t6?,7-/m0/s1
InChIKeyOCUJVWWZPPFWKJ-MLWJPKLSSA-N
MW202.25 g/mol
LogP0.09
Rot. Bonds7

About (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid

(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid (PubChem CID 87360410) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
PubChem CID87360410
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
SMILESCCC(C)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C9H18N2O3/c1-3-6(2)11-7(9(10)14)4-5-8(12)13/h6-7,11H,3-5H2,1-2H3,(H2,10,14)(H,12,13)/t6?,7-/m0/s1
InChIKeyOCUJVWWZPPFWKJ-MLWJPKLSSA-N
XLogP0.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-amino-1-oxobutan-2-yl)amino]pentanoic acid
CID 87751829
6-amino-2-(butan-2-ylamino)hexanamide
CID 129101574
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
3-(butan-2-ylamino)-4-oxopentanoic acid
CID 82322638
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
ethyl 4-amino-3-(butan-2-ylamino)-4-oxobutanoate
CID 66432765
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
2-(butan-2-ylamino)-N',N'-dimethylbutanediamide
CID 66431267
2-(butan-2-ylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 66431515
(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 130293062
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
(4R)-5-(carbamoylamino)-4-methyl-5-oxopentanoic acid
CID 137467884

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid (CID 87360410) is (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid is CCC(C)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid?
The InChIKey is OCUJVWWZPPFWKJ-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-6(2)11-7(9(10)14)4-5-8(12)13/h6-7,11H,3-5H2,1-2H3,(H2,10,14)(H,12,13)/t6?,7-/m0/s1.
What are the key properties of (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid?
(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 87360410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).