(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid

C6H13N3O3 — CID 87289621

IUPAC(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13N3O3/c1-8-6(12)9-3-2-4(7)5(10)11/h4H,2-3,7H2,1H3,(H,10,11)(H2,8,9,12)/t4-/m0/s1
InChIKeyMZPRQPGBEHSFQD-BYPYZUCNSA-N
MW175.19 g/mol
LogP-1.28
Rot. Bonds4

About (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid

(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid (PubChem CID 87289621) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
PubChem CID87289621
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13N3O3/c1-8-6(12)9-3-2-4(7)5(10)11/h4H,2-3,7H2,1H3,(H,10,11)(H2,8,9,12)/t4-/m0/s1
InChIKeyMZPRQPGBEHSFQD-BYPYZUCNSA-N
XLogP-1.28
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
CID 67154377
(2S)-2-amino-4-(3,3-dimethylbutanoylamino)butanoic acid
CID 88580674
2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 129218580
(2R)-2-amino-4-(ethylamino)butanoic acid
CID 44891253
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
2-amino-4-[(2-ethoxyacetyl)amino]butanoic acid
CID 123966527
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
2-amino-4-[(1-cyclopropylidene-2-oxopropyl)amino]butanoic acid
CID 70640399
2-amino-4-(aminomethylamino)butanoic acid
CID 58794826
(2S)-2-amino-5-(carbamoylcarbamoylamino)pentanoic acid
CID 101417077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid (CID 87289621) is (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid is CNC(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid?
The InChIKey is MZPRQPGBEHSFQD-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13N3O3/c1-8-6(12)9-3-2-4(7)5(10)11/h4H,2-3,7H2,1H3,(H,10,11)(H2,8,9,12)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid?
(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid has a molecular weight of 175.19 g/mol, XLogP of -1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(methylcarbamoylamino)butanoic acid is sourced from PubChem (CID 87289621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).