(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid

C9H17N3O5 — CID 107839483

IUPAC(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCC(C)(NC(=O)NCC[C@H](O)C(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O5/c1-9(2,7(10)16)12-8(17)11-4-3-5(13)6(14)15/h5,13H,3-4H2,1-2H3,(H2,10,16)(H,14,15)(H2,11,12,17)/t5-/m0/s1
InChIKeyHYLRRFJLHCEMQD-YFKPBYRVSA-N
MW247.25 g/mol
LogP-1.61
Rot. Bonds6

About (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107839483) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107839483
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCC(C)(NC(=O)NCC[C@H](O)C(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O5/c1-9(2,7(10)16)12-8(17)11-4-3-5(13)6(14)15/h5,13H,3-4H2,1-2H3,(H2,10,16)(H,14,15)(H2,11,12,17)/t5-/m0/s1
InChIKeyHYLRRFJLHCEMQD-YFKPBYRVSA-N
XLogP-1.61
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 ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 107841054
(2S)-2-hydroxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 107841056
4-(3,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841235
(2S)-4-[(2-amino-2-oxoethyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837805
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
CID 107840685
(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 107841097
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
(2S)-2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827322
4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxybutanoic acid
CID 16107
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329092

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid (CID 107839483) is (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid is CC(C)(NC(=O)NCC[C@H](O)C(=O)O)C(N)=O.
What is the InChIKey of (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is HYLRRFJLHCEMQD-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-9(2,7(10)16)12-8(17)11-4-3-5(13)6(14)15/h5,13H,3-4H2,1-2H3,(H2,10,16)(H,14,15)(H2,11,12,17)/t5-/m0/s1.
What are the key properties of (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.61, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).