(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid

C9H17N3O4 — CID 61203178

IUPAC(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)C(C)C)C(N)=O
InChIInChI=1S/C9H17N3O4/c1-4(2)6(8(14)15)12-9(16)11-5(3)7(10)13/h4-6H,1-3H3,(H2,10,13)(H,14,15)(H2,11,12,16)/t5?,6-/m0/s1
InChIKeyNETKKYVZDGCSLR-GDVGLLTNSA-N
MW231.25 g/mol
LogP-0.73
Rot. Bonds5

About (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61203178) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61203178
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)C(C)C)C(N)=O
InChIInChI=1S/C9H17N3O4/c1-4(2)6(8(14)15)12-9(16)11-5(3)7(10)13/h4-6H,1-3H3,(H2,10,13)(H,14,15)(H2,11,12,16)/t5?,6-/m0/s1
InChIKeyNETKKYVZDGCSLR-GDVGLLTNSA-N
XLogP-0.73
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 54955611
(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 54959008
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
[(2R)-1-amino-1-oxopropan-2-yl]carbamic acid
CID 66814352
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 106346749
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 61227753
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid (CID 61203178) is (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid is CC(NC(=O)N[C@H](C(=O)O)C(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is NETKKYVZDGCSLR-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-4(2)6(8(14)15)12-9(16)11-5(3)7(10)13/h4-6H,1-3H3,(H2,10,13)(H,14,15)(H2,11,12,16)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).