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

C26H49N3O6S — CID 90284916

IUPAC2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCSC[C@H](NC(C)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C26H49N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(32)27-17-18-36-20-23(28-21(2)31)25(33)29-22(19-30)26(34)35/h22-23,30H,3-20H2,1-2H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t22?,23-/m0/s1
InChIKeyKVLQCMMVLQDTHP-WCSIJFPASA-N
MW531.76 g/mol
LogP3.38
Rot. Bonds24

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

2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 90284916) has the molecular formula C26H49N3O6S and a molecular weight of 531.76 g/mol. Its IUPAC name is 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID90284916
Molecular FormulaC26H49N3O6S
Molecular Weight531.76 g/mol
Exact Mass531.33
IUPAC Name2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCSC[C@H](NC(C)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C26H49N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(32)27-17-18-36-20-23(28-21(2)31)25(33)29-22(19-30)26(34)35/h22-23,30H,3-20H2,1-2H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t22?,23-/m0/s1
InChIKeyKVLQCMMVLQDTHP-WCSIJFPASA-N
XLogP3.38
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.76
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 118524214
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
2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 90284934
(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
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(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
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
CID 123991280
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid (CID 90284916) is 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCC(=O)NCCSC[C@H](NC(C)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KVLQCMMVLQDTHP-WCSIJFPASA-N. The full InChI is InChI=1S/C26H49N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(32)27-17-18-36-20-23(28-21(2)31)25(33)29-22(19-30)26(34)35/h22-23,30H,3-20H2,1-2H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t22?,23-/m0/s1.
What are the key properties of 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid?
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 531.76 g/mol, XLogP of 3.38, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 90284916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).