(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid

C21H31N3O5 — CID 163819929

IUPAC(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid
SMILESCc1ccnc(N(C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31N3O5/c1-14(2)12-16(19(26)27)23-18(25)8-7-11-24(20(28)29-21(4,5)6)17-13-15(3)9-10-22-17/h7-10,13-14,16H,11-12H2,1-6H3,(H,23,25)(H,26,27)/b8-7+/t16-/m0/s1
InChIKeyNUMWCUAQNKESMS-WAVCKPEOSA-N
MW405.50 g/mol
LogP3.30
Rot. Bonds8

About (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid (PubChem CID 163819929) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid
PubChem CID163819929
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid
SMILESCc1ccnc(N(C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31N3O5/c1-14(2)12-16(19(26)27)23-18(25)8-7-11-24(20(28)29-21(4,5)6)17-13-15(3)9-10-22-17/h7-10,13-14,16H,11-12H2,1-6H3,(H,23,25)(H,26,27)/b8-7+/t16-/m0/s1
InChIKeyNUMWCUAQNKESMS-WAVCKPEOSA-N
XLogP3.30
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid
CID 142583155
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid
CID 155331046
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate
CID 142583385
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate
CID 161357195
(2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
CID 158969016
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
2-methyl-3-[2-methylpropanoyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82321055
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-4-methylpentanoic acid
CID 61155509
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid (CID 163819929) is (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid is Cc1ccnc(N(C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid?
The InChIKey is NUMWCUAQNKESMS-WAVCKPEOSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-14(2)12-16(19(26)27)23-18(25)8-7-11-24(20(28)29-21(4,5)6)17-13-15(3)9-10-22-17/h7-10,13-14,16H,11-12H2,1-6H3,(H,23,25)(H,26,27)/b8-7+/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid has a molecular weight of 405.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 163819929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).