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

C8H15N3O4 — CID 30071787

IUPAC(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-4(2)6(7(13)14)11-8(15)10-3-5(9)12/h4,6H,3H2,1-2H3,(H2,9,12)(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyZDIGWQDZUCCLFU-LURJTMIESA-N
MW217.22 g/mol
LogP-1.12
Rot. Bonds5

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

(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 30071787) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID30071787
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-4(2)6(7(13)14)11-8(15)10-3-5(9)12/h4,6H,3H2,1-2H3,(H2,9,12)(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyZDIGWQDZUCCLFU-LURJTMIESA-N
XLogP-1.12
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 30111500
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 61203178
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid (CID 30071787) is (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is ZDIGWQDZUCCLFU-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N3O4/c1-4(2)6(7(13)14)11-8(15)10-3-5(9)12/h4,6H,3H2,1-2H3,(H2,9,12)(H,13,14)(H2,10,11,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 30071787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).