(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid

C21H40N2O3 — CID 171116958

IUPAC(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(24)23-19(21(25)26)16-15-18-22/h7-8,19H,2-6,9-18,22H2,1H3,(H,23,24)(H,25,26)/b8-7-/t19-/m0/s1
InChIKeyAQOAOHQXWWEUBM-FQQSSWHASA-N
MW368.56 g/mol
LogP4.55
Rot. Bonds18

About (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid

(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid (PubChem CID 171116958) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
PubChem CID171116958
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(24)23-19(21(25)26)16-15-18-22/h7-8,19H,2-6,9-18,22H2,1H3,(H,23,24)(H,25,26)/b8-7-/t19-/m0/s1
InChIKeyAQOAOHQXWWEUBM-FQQSSWHASA-N
XLogP4.55
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.55
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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Related Compounds

(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
CID 173040137
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid
CID 164502115
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
CID 142402349
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid (CID 171116958) is (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid is CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid?
The InChIKey is AQOAOHQXWWEUBM-FQQSSWHASA-N. The full InChI is InChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(24)23-19(21(25)26)16-15-18-22/h7-8,19H,2-6,9-18,22H2,1H3,(H,23,24)(H,25,26)/b8-7-/t19-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid?
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid has a molecular weight of 368.56 g/mol, XLogP of 4.55, 18 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)-hexadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 171116958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).