(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C20H28N2O6 — CID 110191533

IUPAC(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCOC(=O)/C=C(/C)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O6/c1-3-27-18(23)13-15(2)22-17(19(24)25)11-7-8-12-21-20(26)28-14-16-9-5-4-6-10-16/h4-6,9-10,13,17,22H,3,7-8,11-12,14H2,1-2H3,(H,21,26)(H,24,25)/b15-13-/t17-/m0/s1
InChIKeyBFVAARLWJFQIHF-REZBVGGZSA-N
MW392.45 g/mol
LogP2.59
Rot. Bonds12

About (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 110191533) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID110191533
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCOC(=O)/C=C(/C)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O6/c1-3-27-18(23)13-15(2)22-17(19(24)25)11-7-8-12-21-20(26)28-14-16-9-5-4-6-10-16/h4-6,9-10,13,17,22H,3,7-8,11-12,14H2,1-2H3,(H,21,26)(H,24,25)/b15-13-/t17-/m0/s1
InChIKeyBFVAARLWJFQIHF-REZBVGGZSA-N
XLogP2.59
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
CID 70551914
CID 70551914
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 25160724
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
CID 44586529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 110191533) is (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CCOC(=O)/C=C(/C)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BFVAARLWJFQIHF-REZBVGGZSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-27-18(23)13-15(2)22-17(19(24)25)11-7-8-12-21-20(26)28-14-16-9-5-4-6-10-16/h4-6,9-10,13,17,22H,3,7-8,11-12,14H2,1-2H3,(H,21,26)(H,24,25)/b15-13-/t17-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 110191533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).