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

C21H38N2O4 — CID 100937253

IUPAC(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/b8-7-/t18-/m0/s1
InChIKeyRTYOSBVPVOEYFN-ZEVQVBBLSA-N
MW382.55 g/mol
LogP4.08
Rot. Bonds18

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

(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid (PubChem CID 100937253) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid
PubChem CID100937253
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Name(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/b8-7-/t18-/m0/s1
InChIKeyRTYOSBVPVOEYFN-ZEVQVBBLSA-N
XLogP4.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.08
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)-hexadec-9-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid (CID 100937253) is (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid is CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is RTYOSBVPVOEYFN-ZEVQVBBLSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/b8-7-/t18-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 382.55 g/mol, XLogP of 4.08, 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]-5-oxopentanoic acid is sourced from PubChem (CID 100937253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).