(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid

C13H24N2O4S — CID 107774820

IUPAC(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
SMILESCCCCCNC(=O)C(C)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-4-5-6-7-14-12(17)9(2)20-8-11(13(18)19)15-10(3)16/h9,11H,4-8H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1
InChIKeyRMCAVRWNIDGUTD-UMJHXOGRSA-N
MW304.41 g/mol
LogP1.00
Rot. Bonds10

About (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid (PubChem CID 107774820) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
PubChem CID107774820
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
SMILESCCCCCNC(=O)C(C)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-4-5-6-7-14-12(17)9(2)20-8-11(13(18)19)15-10(3)16/h9,11H,4-8H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1
InChIKeyRMCAVRWNIDGUTD-UMJHXOGRSA-N
XLogP1.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 107774252
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
2-acetamidotetracosanoic acid
CID 13224380
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 64915106
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-[(2S)-4-hydroxybutan-2-yl]sulfanylpropanoic acid
CID 40642498
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid (CID 107774820) is (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid is CCCCCNC(=O)C(C)SC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid?
The InChIKey is RMCAVRWNIDGUTD-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-4-5-6-7-14-12(17)9(2)20-8-11(13(18)19)15-10(3)16/h9,11H,4-8H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid has a molecular weight of 304.41 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 107774820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).