3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid

C18H26N2O6S — CID 70169586

IUPAC3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CSC(N)CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-2-3-9-25-18(24)20-14(17(22)23)12-27-15(19)10-16(21)26-11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12,19H2,1H3,(H,20,24)(H,22,23)
InChIKeyCNWLKWDZDLZMGM-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.12
Rot. Bonds12

About 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid

3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid (PubChem CID 70169586) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
PubChem CID70169586
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CSC(N)CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-2-3-9-25-18(24)20-14(17(22)23)12-27-15(19)10-16(21)26-11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12,19H2,1H3,(H,20,24)(H,22,23)
InChIKeyCNWLKWDZDLZMGM-UHFFFAOYSA-N
XLogP2.12
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic 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

5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 54211161
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
CID 69143266
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
CID 67601214
benzyl propanoate;butyl propanoate
CID 19966788

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid (CID 70169586) is 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid is CCCCOC(=O)NC(CSC(N)CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid?
The InChIKey is CNWLKWDZDLZMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-2-3-9-25-18(24)20-14(17(22)23)12-27-15(19)10-16(21)26-11-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12,19H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid?
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid has a molecular weight of 398.48 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70169586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).