(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid

C13H26N2O3 — CID 87588686

IUPAC(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-8-9-15-13(18)11(14)10-12(16)17/h11H,2-10,14H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyKCWDEJBEBHHEPT-NSHDSACASA-N
MW258.36 g/mol
LogP1.66
Rot. Bonds11

About (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid

(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid (PubChem CID 87588686) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
PubChem CID87588686
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-8-9-15-13(18)11(14)10-12(16)17/h11H,2-10,14H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyKCWDEJBEBHHEPT-NSHDSACASA-N
XLogP1.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.66
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

(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
2-amino-N-hexylhexanamide
CID 60852762
2,3-diamino-N-octadecylpropanamide
CID 158457421
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
2-amino-3-chloro-N-pentylpropanamide
CID 18966849

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid (CID 87588686) is (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid is CCCCCCCCCNC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid?
The InChIKey is KCWDEJBEBHHEPT-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-8-9-15-13(18)11(14)10-12(16)17/h11H,2-10,14H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 87588686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).