(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid

C16H29NO4S — CID 59084503

IUPAC(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid
SMILESC=CCCCSC(C)(C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-7-8-9-10-22-16(5,6)12(11-13(18)19)17-14(20)21-15(2,3)4/h7,12H,1,8-11H2,2-6H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyULPIGXVETPQYFS-GFCCVEGCSA-N
MW331.48 g/mol
LogP3.83
Rot. Bonds9

About (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid

(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid (PubChem CID 59084503) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid.

Molecular Properties

Compound Name(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid
PubChem CID59084503
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid
SMILESC=CCCCSC(C)(C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-7-8-9-10-22-16(5,6)12(11-13(18)19)17-14(20)21-15(2,3)4/h7,12H,1,8-11H2,2-6H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyULPIGXVETPQYFS-GFCCVEGCSA-N
XLogP3.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate
CID 163058220
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
CID 95898119
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylhex-5-en-2-yl]carbamate
CID 163276049
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 57108990
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid?
The IUPAC name of (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid (CID 59084503) is (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid.
What is the SMILES notation for (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid?
The canonical SMILES for (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid is C=CCCCSC(C)(C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid?
The InChIKey is ULPIGXVETPQYFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-7-8-9-10-22-16(5,6)12(11-13(18)19)17-14(20)21-15(2,3)4/h7,12H,1,8-11H2,2-6H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid?
(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid has a molecular weight of 331.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid is sourced from PubChem (CID 59084503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).