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

C20H38N2O3 — CID 171116957

IUPAC(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(23)22-18(20(24)25)15-14-17-21/h6-7,18H,2-5,8-17,21H2,1H3,(H,22,23)(H,24,25)/b7-6-/t18-/m0/s1
InChIKeyREIJNAVPPQVBLP-MJRGOJFPSA-N
MW354.54 g/mol
LogP4.16
Rot. Bonds17

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

(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid (PubChem CID 171116957) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
PubChem CID171116957
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(23)22-18(20(24)25)15-14-17-21/h6-7,18H,2-5,8-17,21H2,1H3,(H,22,23)(H,24,25)/b7-6-/t18-/m0/s1
InChIKeyREIJNAVPPQVBLP-MJRGOJFPSA-N
XLogP4.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.16
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)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(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
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid (CID 171116957) is (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid is CCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid?
The InChIKey is REIJNAVPPQVBLP-MJRGOJFPSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(23)22-18(20(24)25)15-14-17-21/h6-7,18H,2-5,8-17,21H2,1H3,(H,22,23)(H,24,25)/b7-6-/t18-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid?
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid has a molecular weight of 354.54 g/mol, XLogP of 4.16, 17 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)-pentadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 171116957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).