(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid

C10H17N3O4 — CID 63714418

IUPAC(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCC1CCC1)C(=O)O
InChIInChI=1S/C10H17N3O4/c11-8(14)4-7(9(15)16)13-10(17)12-5-6-2-1-3-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t7-/m0/s1
InChIKeyHQGYMTIBCRSSQS-ZETCQYMHSA-N
MW243.26 g/mol
LogP-0.59
Rot. Bonds6

About (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 63714418) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID63714418
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCC1CCC1)C(=O)O
InChIInChI=1S/C10H17N3O4/c11-8(14)4-7(9(15)16)13-10(17)12-5-6-2-1-3-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t7-/m0/s1
InChIKeyHQGYMTIBCRSSQS-ZETCQYMHSA-N
XLogP-0.59
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717924
(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 107827339
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267
(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 112737539
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid (CID 63714418) is (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)NCC1CCC1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is HQGYMTIBCRSSQS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O4/c11-8(14)4-7(9(15)16)13-10(17)12-5-6-2-1-3-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 243.26 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 63714418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).