(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid

C15H19NO5 — CID 50900716

IUPAC(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
SMILESC=C[C@H](OC)[C@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-4-12(20-3)13(14(17)18)16(2)15(19)21-10-11-8-6-5-7-9-11/h4-9,12-13H,1,10H2,2-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyZCNVDYRUTZDQSW-QWHCGFSZSA-N
MW293.32 g/mol
LogP1.91
Rot. Bonds7

About (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid

(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid (PubChem CID 50900716) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
PubChem CID50900716
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
SMILESC=C[C@H](OC)[C@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-4-12(20-3)13(14(17)18)16(2)15(19)21-10-11-8-6-5-7-9-11/h4-9,12-13H,1,10H2,2-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyZCNVDYRUTZDQSW-QWHCGFSZSA-N
XLogP1.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl N,N-dimethylcarbamate
CID 12963450
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid?
The IUPAC name of (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid (CID 50900716) is (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid?
The canonical SMILES for (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid is C=C[C@H](OC)[C@H](C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid?
The InChIKey is ZCNVDYRUTZDQSW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-12(20-3)13(14(17)18)16(2)15(19)21-10-11-8-6-5-7-9-11/h4-9,12-13H,1,10H2,2-3H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid?
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid is sourced from PubChem (CID 50900716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).