2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid

C27H51N3O7S — CID 118524214

IUPAC2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)OCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C27H51N3O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27(36)37-18-19-38-21-24(29-22(2)32)25(33)30-23(20-31)26(34)35/h23-24,31H,3-21H2,1-2H3,(H,28,36)(H,29,32)(H,30,33)(H,34,35)
InChIKeyRXHQFPJFFGOFHT-UHFFFAOYSA-N
MW561.79 g/mol
LogP3.99
Rot. Bonds25

About 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid

2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 118524214) has the molecular formula C27H51N3O7S and a molecular weight of 561.79 g/mol. Its IUPAC name is 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID118524214
Molecular FormulaC27H51N3O7S
Molecular Weight561.79 g/mol
Exact Mass561.34
IUPAC Name2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)OCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C27H51N3O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27(36)37-18-19-38-21-24(29-22(2)32)25(33)30-23(20-31)26(34)35/h23-24,31H,3-21H2,1-2H3,(H,28,36)(H,29,32)(H,30,33)(H,34,35)
InChIKeyRXHQFPJFFGOFHT-UHFFFAOYSA-N
XLogP3.99
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.79
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123879744
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764839
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 175038630
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
CID 123991280
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175044888
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(tetradecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175039087
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175038384
2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 90297825
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid (CID 118524214) is 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCCNC(=O)OCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is RXHQFPJFFGOFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27(36)37-18-19-38-21-24(29-22(2)32)25(33)30-23(20-31)26(34)35/h23-24,31H,3-21H2,1-2H3,(H,28,36)(H,29,32)(H,30,33)(H,34,35).
What are the key properties of 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 561.79 g/mol, XLogP of 3.99, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 118524214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).