(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid

C9H18N2O3 — CID 87646492

IUPAC(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCN[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-2-3-4-5-11-7(9(13)14)6-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14)/t7-/m0/s1
InChIKeyOCUHOTNBMOZIGW-ZETCQYMHSA-N
MW202.25 g/mol
LogP0.09
Rot. Bonds8

About (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid (PubChem CID 87646492) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
PubChem CID87646492
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCN[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-2-3-4-5-11-7(9(13)14)6-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14)/t7-/m0/s1
InChIKeyOCUHOTNBMOZIGW-ZETCQYMHSA-N
XLogP0.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2-amino-4-oxopentanoic acid;2-(hexylamino)-4-oxopentanoic acid
CID 175990326
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid (CID 87646492) is (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid is CCCCCN[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid?
The InChIKey is OCUHOTNBMOZIGW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-2-3-4-5-11-7(9(13)14)6-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid is sourced from PubChem (CID 87646492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).