(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid

C20H36N2O4 — CID 135779860

IUPAC(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
SMILESC=CC[C@H](C(=O)O)[C@H](CC(C)C)C(=O)NC(C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-9-10-14(19(25)26)15(11-12(2)3)17(23)22-16(20(6,7)8)18(24)21-13(4)5/h9,12-16H,1,10-11H2,2-8H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-,16?/m0/s1
InChIKeyRSEOMJXHNZBSCW-KSCSMHSMSA-N
MW368.52 g/mol
LogP2.98
Rot. Bonds10

About (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid

(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid (PubChem CID 135779860) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
PubChem CID135779860
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
SMILESC=CC[C@H](C(=O)O)[C@H](CC(C)C)C(=O)NC(C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-9-10-14(19(25)26)15(11-12(2)3)17(23)22-16(20(6,7)8)18(24)21-13(4)5/h9,12-16H,1,10-11H2,2-8H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-,16?/m0/s1
InChIKeyRSEOMJXHNZBSCW-KSCSMHSMSA-N
XLogP2.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 88380696
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 15511720
(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid
CID 18723781
2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid-tert-butyl ester
CID 19083200
(2S,3R)-2-cyclopropyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 53633345
(2S,3R)-2-cyclobutyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 53774016
Methyl 3-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-2,2-dimethyl-4-(methylamino)-4-oxobutanoate
CID 53903056
2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid
CID 54415848
2-[1-(1-Cyclopropyicarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-acrylic acid
CID 54444274
methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate
CID 56992266
(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid
CID 57109817
2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244691

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?
The IUPAC name of (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid (CID 135779860) is (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid.
What is the SMILES notation for (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?
The canonical SMILES for (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid is C=CC[C@H](C(=O)O)[C@H](CC(C)C)C(=O)NC(C(=O)NC(C)C)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?
The InChIKey is RSEOMJXHNZBSCW-KSCSMHSMSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-9-10-14(19(25)26)15(11-12(2)3)17(23)22-16(20(6,7)8)18(24)21-13(4)5/h9,12-16H,1,10-11H2,2-8H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-,16?/m0/s1.
What are the key properties of (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?
(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid has a molecular weight of 368.52 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 135779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).