(2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid

C17H22N2O5 — CID 71457507

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyTXGDHOVGNMTCSP-AWEZNQCLSA-N
MW334.37 g/mol
LogP1.84
Rot. Bonds10

About (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 71457507) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
PubChem CID71457507
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyTXGDHOVGNMTCSP-AWEZNQCLSA-N
XLogP1.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

MG-132
CID 462382
Calpeptin
CID 73364
benzyloxycarbonyl-L-arginine
CID 71055
Benzyloxycarbonyl-valyl-alanyl-aspartyl-fluoromethane
CID 5497171
N-(Benzyloxycarbonyl)aspartic acid
CID 2723942
N-carbobenzyloxyalanine
CID 736104
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
Benzyloxycarbonyl-valyl-alanyl-aspartic acid
CID 9845918
Benzyloxycarbonyl-L-phenylalanine
CID 70878
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
Carbobenzoxy-L-asparagine
CID 246565
N-Carbobenzoyl-DL-valine
CID 97743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid (CID 71457507) is (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is TXGDHOVGNMTCSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 71457507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).