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

C22H44N2O3 — CID 87319026

IUPAC(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22(27)20(23)19-21(25)26/h20H,2-19,23H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyXIVUUSICTVYLBK-FQEVSTJZSA-N
MW384.61 g/mol
LogP5.17
Rot. Bonds20

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

(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid (PubChem CID 87319026) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
PubChem CID87319026
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22(27)20(23)19-21(25)26/h20H,2-19,23H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyXIVUUSICTVYLBK-FQEVSTJZSA-N
XLogP5.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.17
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-(nonylamino)-4-oxobutanoic acid
CID 87588686
(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-(octadecylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid (CID 87319026) is (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid?
The InChIKey is XIVUUSICTVYLBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22(27)20(23)19-21(25)26/h20H,2-19,23H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid has a molecular weight of 384.61 g/mol, XLogP of 5.17, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 87319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).