(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid

C9H17N3O5 — CID 106346749

IUPAC(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(C)C(NC(=O)N[C@H](CO)C(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O5/c1-4(2)6(7(10)14)12-9(17)11-5(3-13)8(15)16/h4-6,13H,3H2,1-2H3,(H2,10,14)(H,15,16)(H2,11,12,17)/t5-,6?/m1/s1
InChIKeyVLBWVEQMTJRKLM-LWOQYNTDSA-N
MW247.25 g/mol
LogP-1.76
Rot. Bonds6

About (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 106346749) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID106346749
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(C)C(NC(=O)N[C@H](CO)C(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O5/c1-4(2)6(7(10)14)12-9(17)11-5(3-13)8(15)16/h4-6,13H,3H2,1-2H3,(H2,10,14)(H,15,16)(H2,11,12,17)/t5-,6?/m1/s1
InChIKeyVLBWVEQMTJRKLM-LWOQYNTDSA-N
XLogP-1.76
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114176530
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 106346582
(2R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 80757457
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 43357852
(2R)-3-hydroxy-2-(pentan-3-ylcarbamoylamino)propanoic acid
CID 80750743
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518
(2R)-4-hydroxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 107827176
3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 63927768
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 61203178
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid (CID 106346749) is (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid is CC(C)C(NC(=O)N[C@H](CO)C(=O)O)C(N)=O.
What is the InChIKey of (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is VLBWVEQMTJRKLM-LWOQYNTDSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-4(2)6(7(10)14)12-9(17)11-5(3-13)8(15)16/h4-6,13H,3H2,1-2H3,(H2,10,14)(H,15,16)(H2,11,12,17)/t5-,6?/m1/s1.
What are the key properties of (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 106346749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).