(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide

C14H28N2O4S — CID 25169726

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide
SMILESCSCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H28N2O4S/c1-14(2,10-17)12(19)13(20)16-7-4-6-11(18)15-8-5-9-21-3/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyOJTZUTALQKWPBG-LBPRGKRZSA-N
MW320.46 g/mol
LogP0.13
Rot. Bonds11

About (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide (PubChem CID 25169726) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide
PubChem CID25169726
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide
SMILESCSCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H28N2O4S/c1-14(2,10-17)12(19)13(20)16-7-4-6-11(18)15-8-5-9-21-3/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyOJTZUTALQKWPBG-LBPRGKRZSA-N
XLogP0.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide (CID 25169726) is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide is CSCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide?
The InChIKey is OJTZUTALQKWPBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-14(2,10-17)12(19)13(20)16-7-4-6-11(18)15-8-5-9-21-3/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide?
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide has a molecular weight of 320.46 g/mol, XLogP of 0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide is sourced from PubChem (CID 25169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).