(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid

C21H32N2O3 — CID 134882450

IUPAC(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
SMILESCC(C)CNNC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-15(2)13-19(20(24)23-22-14-16(3)4)18(21(25)26)12-8-11-17-9-6-5-7-10-17/h5-11,15-16,18-19,22H,12-14H2,1-4H3,(H,23,24)(H,25,26)/b11-8+/t18-,19+/m0/s1
InChIKeyKVHRHOFXOCSKMX-PBKBVCMISA-N
MW360.50 g/mol
LogP3.73
Rot. Bonds11

About (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid

(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid (PubChem CID 134882450) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
PubChem CID134882450
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
SMILESCC(C)CNNC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-15(2)13-19(20(24)23-22-14-16(3)4)18(21(25)26)12-8-11-17-9-6-5-7-10-17/h5-11,15-16,18-19,22H,12-14H2,1-4H3,(H,23,24)(H,25,26)/b11-8+/t18-,19+/m0/s1
InChIKeyKVHRHOFXOCSKMX-PBKBVCMISA-N
XLogP3.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
CID 70238670
(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 70203909
tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756751
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
CID 173203065
(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173232992
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The IUPAC name of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid (CID 134882450) is (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid.
What is the SMILES notation for (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The canonical SMILES for (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid is CC(C)CNNC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The InChIKey is KVHRHOFXOCSKMX-PBKBVCMISA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)13-19(20(24)23-22-14-16(3)4)18(21(25)26)12-8-11-17-9-6-5-7-10-17/h5-11,15-16,18-19,22H,12-14H2,1-4H3,(H,23,24)(H,25,26)/b11-8+/t18-,19+/m0/s1.
What are the key properties of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid has a molecular weight of 360.50 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid is sourced from PubChem (CID 134882450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).