(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide

C9H17N3O4 — CID 118940542

IUPAC(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](C=O)CC(N)=O)[C@@H](C)O
InChIInChI=1S/C9H17N3O4/c1-5(14)8(11-2)9(16)12-6(4-13)3-7(10)15/h4-6,8,11,14H,3H2,1-2H3,(H2,10,15)(H,12,16)/t5-,6+,8+/m1/s1
InChIKeySTFUYHVEKRUQQE-CHKWXVPMSA-N
MW231.25 g/mol
LogP-2.49
Rot. Bonds7

About (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide

(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide (PubChem CID 118940542) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide
PubChem CID118940542
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](C=O)CC(N)=O)[C@@H](C)O
InChIInChI=1S/C9H17N3O4/c1-5(14)8(11-2)9(16)12-6(4-13)3-7(10)15/h4-6,8,11,14H,3H2,1-2H3,(H2,10,15)(H,12,16)/t5-,6+,8+/m1/s1
InChIKeySTFUYHVEKRUQQE-CHKWXVPMSA-N
XLogP-2.49
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide
CID 88560035
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
CID 160748270
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
ethane;N-formyl-3-hydroxy-2-(methylamino)butanamide
CID 171078131
(3S)-3-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]-4-oxobutanamide
CID 130265205
4-hydroxy-3-methylpentanamide
CID 21402958
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22658787
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18239251
2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide
CID 118618423
(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide
CID 164513488

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide?
The IUPAC name of (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide (CID 118940542) is (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide?
The canonical SMILES for (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](C=O)CC(N)=O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide?
The InChIKey is STFUYHVEKRUQQE-CHKWXVPMSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(14)8(11-2)9(16)12-6(4-13)3-7(10)15/h4-6,8,11,14H,3H2,1-2H3,(H2,10,15)(H,12,16)/t5-,6+,8+/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide?
(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide has a molecular weight of 231.25 g/mol, XLogP of -2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide is sourced from PubChem (CID 118940542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).