(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride

C23H45ClN2O3 — CID 155563302

IUPAC(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.Cl
InChIInChI=1S/C23H44N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24;/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28);1H/b10-9-;/t21-;/m0./s1
InChIKeyNXUHFNUAQPTZHP-QZNKMIFOSA-N
MW433.08 g/mol
LogP5.75
Rot. Bonds20

About (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride

(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride (PubChem CID 155563302) has the molecular formula C23H45ClN2O3 and a molecular weight of 433.08 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride
PubChem CID155563302
Molecular FormulaC23H45ClN2O3
Molecular Weight433.08 g/mol
Exact Mass432.31
IUPAC Name(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.Cl
InChIInChI=1S/C23H44N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24;/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28);1H/b10-9-;/t21-;/m0./s1
InChIKeyNXUHFNUAQPTZHP-QZNKMIFOSA-N
XLogP5.75
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.08
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride?
The IUPAC name of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride (CID 155563302) is (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.Cl.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride?
The InChIKey is NXUHFNUAQPTZHP-QZNKMIFOSA-N. The full InChI is InChI=1S/C23H44N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24;/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28);1H/b10-9-;/t21-;/m0./s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride?
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride has a molecular weight of 433.08 g/mol, XLogP of 5.75, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 155563302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).