[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate

C23H33N3O7 — CID 174764745

IUPAC[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate
SMILESC=C(OC)C(=O)OC(C(=O)NCC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)OC(N)=O
InChIInChI=1S/C23H33N3O7/c1-6-25-21(28)19(33-22(29)15(4)31-5)17(13-16-10-8-7-9-11-16)26-20(27)18(12-14(2)3)32-23(24)30/h7-11,14,17-19H,4,6,12-13H2,1-3,5H3,(H2,24,30)(H,25,28)(H,26,27)/t17-,18-,19?/m0/s1
InChIKeyAVZVZNAKGPQTQD-ADUPEVMXSA-N
MW463.53 g/mol
LogP1.43
Rot. Bonds13

About [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate

[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate (PubChem CID 174764745) has the molecular formula C23H33N3O7 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate
PubChem CID174764745
Molecular FormulaC23H33N3O7
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate
SMILESC=C(OC)C(=O)OC(C(=O)NCC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)OC(N)=O
InChIInChI=1S/C23H33N3O7/c1-6-25-21(28)19(33-22(29)15(4)31-5)17(13-16-10-8-7-9-11-16)26-20(27)18(12-14(2)3)32-23(24)30/h7-11,14,17-19H,4,6,12-13H2,1-3,5H3,(H2,24,30)(H,25,28)(H,26,27)/t17-,18-,19?/m0/s1
InChIKeyAVZVZNAKGPQTQD-ADUPEVMXSA-N
XLogP1.43
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 139578370
2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 135306465
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175073150
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
N-ethyl-2-hydroxy-3-phenylpropanamide
CID 13215108
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate?
The IUPAC name of [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate (CID 174764745) is [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate is C=C(OC)C(=O)OC(C(=O)NCC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)OC(N)=O.
What is the InChIKey of [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate?
The InChIKey is AVZVZNAKGPQTQD-ADUPEVMXSA-N. The full InChI is InChI=1S/C23H33N3O7/c1-6-25-21(28)19(33-22(29)15(4)31-5)17(13-16-10-8-7-9-11-16)26-20(27)18(12-14(2)3)32-23(24)30/h7-11,14,17-19H,4,6,12-13H2,1-3,5H3,(H2,24,30)(H,25,28)(H,26,27)/t17-,18-,19?/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate?
[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate has a molecular weight of 463.53 g/mol, XLogP of 1.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate is sourced from PubChem (CID 174764745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).