2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid

C16H31N5O6S — CID 118524271

IUPAC2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid
SMILESCC(=O)N[C@@H](CSCCNC(=O)O)C(=O)N[C@@H](CO)C(=O)NCCCN(C)C
InChIInChI=1S/C16H31N5O6S/c1-11(23)19-13(10-28-8-6-18-16(26)27)15(25)20-12(9-22)14(24)17-5-4-7-21(2)3/h12-13,18,22H,4-10H2,1-3H3,(H,17,24)(H,19,23)(H,20,25)(H,26,27)/t12-,13-/m0/s1
InChIKeyXXHVHCMCNGLBKA-STQMWFEESA-N
MW421.52 g/mol
LogP-1.96
Rot. Bonds14

About 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid

2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid (PubChem CID 118524271) has the molecular formula C16H31N5O6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid.

Molecular Properties

Compound Name2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid
PubChem CID118524271
Molecular FormulaC16H31N5O6S
Molecular Weight421.52 g/mol
Exact Mass421.20
IUPAC Name2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid
SMILESCC(=O)N[C@@H](CSCCNC(=O)O)C(=O)N[C@@H](CO)C(=O)NCCCN(C)C
InChIInChI=1S/C16H31N5O6S/c1-11(23)19-13(10-28-8-6-18-16(26)27)15(25)20-12(9-22)14(24)17-5-4-7-21(2)3/h12-13,18,22H,4-10H2,1-3H3,(H,17,24)(H,19,23)(H,20,25)(H,26,27)/t12-,13-/m0/s1
InChIKeyXXHVHCMCNGLBKA-STQMWFEESA-N
XLogP-1.96
TPSA160.10 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid with MolForge

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Related Compounds

hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
CID 123991280
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
2-acetamido-N,N'-bis[3-(dimethylamino)propyl]propanediamide
CID 91693980
3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid
CID 134306581
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
3-(dimethylamino)propylcarbamic acid;hydrochloride
CID 87158282
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
(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
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid?
The IUPAC name of 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid (CID 118524271) is 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid.
What is the SMILES notation for 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid?
The canonical SMILES for 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid is CC(=O)N[C@@H](CSCCNC(=O)O)C(=O)N[C@@H](CO)C(=O)NCCCN(C)C.
What is the InChIKey of 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid?
The InChIKey is XXHVHCMCNGLBKA-STQMWFEESA-N. The full InChI is InChI=1S/C16H31N5O6S/c1-11(23)19-13(10-28-8-6-18-16(26)27)15(25)20-12(9-22)14(24)17-5-4-7-21(2)3/h12-13,18,22H,4-10H2,1-3H3,(H,17,24)(H,19,23)(H,20,25)(H,26,27)/t12-,13-/m0/s1.
What are the key properties of 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid?
2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid has a molecular weight of 421.52 g/mol, XLogP of -1.96, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid is sourced from PubChem (CID 118524271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).