(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid

C21H30N4O6 — CID 100926419

IUPAC(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)/C=C/C(=O)NCc1ccccn1)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C21H30N4O6/c1-21(2,3)31-20(30)25(16(19(28)29)9-4-6-12-22)18(27)11-10-17(26)24-14-15-8-5-7-13-23-15/h5,7-8,10-11,13,16H,4,6,9,12,14,22H2,1-3H3,(H,24,26)(H,28,29)/b11-10+/t16-/m0/s1
InChIKeyGYBMSDJUGOIQRL-OFAQMXQXSA-N
MW434.49 g/mol
LogP1.60
Rot. Bonds10

About (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid

(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid (PubChem CID 100926419) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid
PubChem CID100926419
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)/C=C/C(=O)NCc1ccccn1)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C21H30N4O6/c1-21(2,3)31-20(30)25(16(19(28)29)9-4-6-12-22)18(27)11-10-17(26)24-14-15-8-5-7-13-23-15/h5,7-8,10-11,13,16H,4,6,9,12,14,22H2,1-3H3,(H,24,26)(H,28,29)/b11-10+/t16-/m0/s1
InChIKeyGYBMSDJUGOIQRL-OFAQMXQXSA-N
XLogP1.60
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
CID 91000641
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
7-amino-N-(pyridin-2-ylmethyl)heptanamide
CID 24706457
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate
CID 90818868
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid (CID 100926419) is (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid is CC(C)(C)OC(=O)N(C(=O)/C=C/C(=O)NCc1ccccn1)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid?
The InChIKey is GYBMSDJUGOIQRL-OFAQMXQXSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-21(2,3)31-20(30)25(16(19(28)29)9-4-6-12-22)18(27)11-10-17(26)24-14-15-8-5-7-13-23-15/h5,7-8,10-11,13,16H,4,6,9,12,14,22H2,1-3H3,(H,24,26)(H,28,29)/b11-10+/t16-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid?
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid has a molecular weight of 434.49 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 100926419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).