(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid

C9H17N3O4 — CID 61198805

IUPAC(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)7(8(14)15)11-9(16)12(3)4-6(10)13/h5,7H,4H2,1-3H3,(H2,10,13)(H,11,16)(H,14,15)/t7-/m0/s1
InChIKeyBEVLYFSLZNZOCQ-ZETCQYMHSA-N
MW231.25 g/mol
LogP-0.78
Rot. Bonds5

About (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 61198805) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID61198805
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)7(8(14)15)11-9(16)12(3)4-6(10)13/h5,7H,4H2,1-3H3,(H2,10,13)(H,11,16)(H,14,15)/t7-/m0/s1
InChIKeyBEVLYFSLZNZOCQ-ZETCQYMHSA-N
XLogP-0.78
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010409
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 63701166
(2R)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010163
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826160
2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 62921939
(2R)-3-methyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 79010195
(2R)-3-methyl-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]butanoic acid
CID 81061955
4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid
CID 106346533
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
(2R)-3-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 79009702
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 62955217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 61198805) is (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(C)CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is BEVLYFSLZNZOCQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(2)7(8(14)15)11-9(16)12(3)4-6(10)13/h5,7H,4H2,1-3H3,(H2,10,13)(H,11,16)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61198805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).