(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one

C24H35NO9 — CID 157334965

IUPAC(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
SMILESCC(C)=O.CCC[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H25NO4.C4H4O4.C3H6O/c1-4-9-15(17(20)21-5-2)18-13(3)16(19)22-12-14-10-7-6-8-11-14;5-3(6)1-2-4(7)8;1-3(2)4/h6-8,10-11,13,15,18H,4-5,9,12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1-2H3/b;2-1-;/t13-,15-;;/m0../s1
InChIKeyVWYPXEALQRVPEO-FJDBZZPRSA-N
MW481.54 g/mol
LogP2.75
Rot. Bonds11

About (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one

(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one (PubChem CID 157334965) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
PubChem CID157334965
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
SMILESCC(C)=O.CCC[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H25NO4.C4H4O4.C3H6O/c1-4-9-15(17(20)21-5-2)18-13(3)16(19)22-12-14-10-7-6-8-11-14;5-3(6)1-2-4(7)8;1-3(2)4/h6-8,10-11,13,15,18H,4-5,9,12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1-2H3/b;2-1-;/t13-,15-;;/m0../s1
InChIKeyVWYPXEALQRVPEO-FJDBZZPRSA-N
XLogP2.75
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl (2S)-2-[[(2S)-3-oxobutan-2-yl]amino]pentanoate
CID 59838569

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one (CID 157334965) is (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one is CC(C)=O.CCC[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
The InChIKey is VWYPXEALQRVPEO-FJDBZZPRSA-N. The full InChI is InChI=1S/C17H25NO4.C4H4O4.C3H6O/c1-4-9-15(17(20)21-5-2)18-13(3)16(19)22-12-14-10-7-6-8-11-14;5-3(6)1-2-4(7)8;1-3(2)4/h6-8,10-11,13,15,18H,4-5,9,12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1-2H3/b;2-1-;/t13-,15-;;/m0../s1.
What are the key properties of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one has a molecular weight of 481.54 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one is sourced from PubChem (CID 157334965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).