methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate

C18H23NO4 — CID 57336976

IUPACmethyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate
SMILESCC#C[C@](OC)(C(=O)N[C@H](C(=O)OC)C(C)C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-6-12-18(23-5,14-10-8-7-9-11-14)17(21)19-15(13(2)3)16(20)22-4/h7-11,13,15H,1-5H3,(H,19,21)/t15-,18+/m0/s1
InChIKeyFRSAZRQIVXLZAO-MAUKXSAKSA-N
MW317.39 g/mol
LogP1.87
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate (PubChem CID 57336976) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate
PubChem CID57336976
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate
SMILESCC#C[C@](OC)(C(=O)N[C@H](C(=O)OC)C(C)C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-6-12-18(23-5,14-10-8-7-9-11-14)17(21)19-15(13(2)3)16(20)22-4/h7-11,13,15H,1-5H3,(H,19,21)/t15-,18+/m0/s1
InChIKeyFRSAZRQIVXLZAO-MAUKXSAKSA-N
XLogP1.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
methyl 2-[(2-hydroxy-2-phenylpropyl)amino]-3-methylbutanoate
CID 62375494
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
CID 119369647
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate (CID 57336976) is methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate is CC#C[C@](OC)(C(=O)N[C@H](C(=O)OC)C(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate?
The InChIKey is FRSAZRQIVXLZAO-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-6-12-18(23-5,14-10-8-7-9-11-14)17(21)19-15(13(2)3)16(20)22-4/h7-11,13,15H,1-5H3,(H,19,21)/t15-,18+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate has a molecular weight of 317.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-methoxy-2-phenylpent-3-ynoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 57336976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).