(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid

C18H35NO4S — CID 98398294

IUPAC(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCOC(=O)CCN[C@H](CCSC)C(=O)O
InChIInChI=1S/C18H35NO4S/c1-3-4-5-6-7-8-9-10-14-23-17(20)11-13-19-16(18(21)22)12-15-24-2/h16,19H,3-15H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyADONMAVBEZCYLV-MRXNPFEDSA-N
MW361.55 g/mol
LogP3.86
Rot. Bonds17

About (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 98398294) has the molecular formula C18H35NO4S and a molecular weight of 361.55 g/mol. Its IUPAC name is (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID98398294
Molecular FormulaC18H35NO4S
Molecular Weight361.55 g/mol
Exact Mass361.23
IUPAC Name(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCOC(=O)CCN[C@H](CCSC)C(=O)O
InChIInChI=1S/C18H35NO4S/c1-3-4-5-6-7-8-9-10-14-23-17(20)11-13-19-16(18(21)22)12-15-24-2/h16,19H,3-15H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyADONMAVBEZCYLV-MRXNPFEDSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
CID 175569587
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
hexyl 4-methylsulfanylbutanoate
CID 122657445
2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
CID 174835481
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
2-[(3-methoxy-3-oxopropyl)amino]hexanoic acid
CID 103240369
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid (CID 98398294) is (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid is CCCCCCCCCCOC(=O)CCN[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ADONMAVBEZCYLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H35NO4S/c1-3-4-5-6-7-8-9-10-14-23-17(20)11-13-19-16(18(21)22)12-15-24-2/h16,19H,3-15H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 361.55 g/mol, XLogP of 3.86, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 98398294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).