methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate

C22H41NO3 — CID 169491732

IUPACmethyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C22H41NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26-4/h10-11,19,21H,5-9,12-18H2,1-4H3,(H,23,24)/b11-10-/t21-/m0/s1
InChIKeyPWRDPNAWRNTGJU-XPTLAUCJSA-N
MW367.57 g/mol
LogP5.56
Rot. Bonds16

About methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate (PubChem CID 169491732) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate
PubChem CID169491732
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Namemethyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C22H41NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26-4/h10-11,19,21H,5-9,12-18H2,1-4H3,(H,23,24)/b11-10-/t21-/m0/s1
InChIKeyPWRDPNAWRNTGJU-XPTLAUCJSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
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 methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate (CID 169491732) is methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate is CCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate?
The InChIKey is PWRDPNAWRNTGJU-XPTLAUCJSA-N. The full InChI is InChI=1S/C22H41NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26-4/h10-11,19,21H,5-9,12-18H2,1-4H3,(H,23,24)/b11-10-/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate has a molecular weight of 367.57 g/mol, XLogP of 5.56, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 169491732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).