(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid

C17H31NO6S — CID 56624994

IUPAC(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCCCC[C@@H](SC[C@H](N[C@@H](C)C(=O)O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H31NO6S/c1-5-8-9-10-14(17(22)24-7-3)25-11-13(16(21)23-6-2)18-12(4)15(19)20/h12-14,18H,5-11H2,1-4H3,(H,19,20)/t12-,13-,14+/m0/s1
InChIKeyPVMVHKIEEYDNKB-MELADBBJSA-N
MW377.50 g/mol
LogP2.23
Rot. Bonds14

About (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid

(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 56624994) has the molecular formula C17H31NO6S and a molecular weight of 377.50 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID56624994
Molecular FormulaC17H31NO6S
Molecular Weight377.50 g/mol
Exact Mass377.19
IUPAC Name(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCCCC[C@@H](SC[C@H](N[C@@H](C)C(=O)O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H31NO6S/c1-5-8-9-10-14(17(22)24-7-3)25-11-13(16(21)23-6-2)18-12(4)15(19)20/h12-14,18H,5-11H2,1-4H3,(H,19,20)/t12-,13-,14+/m0/s1
InChIKeyPVMVHKIEEYDNKB-MELADBBJSA-N
XLogP2.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446152
(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
CID 14649807
(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446947
(2S)-2-(3-methyldecan-4-ylamino)propanoic acid
CID 158660459
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
2-(nonan-2-ylamino)propanoic acid
CID 61499682
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid
CID 64663170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid (CID 56624994) is (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid is CCCCC[C@@H](SC[C@H](N[C@@H](C)C(=O)O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is PVMVHKIEEYDNKB-MELADBBJSA-N. The full InChI is InChI=1S/C17H31NO6S/c1-5-8-9-10-14(17(22)24-7-3)25-11-13(16(21)23-6-2)18-12(4)15(19)20/h12-14,18H,5-11H2,1-4H3,(H,19,20)/t12-,13-,14+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 377.50 g/mol, XLogP of 2.23, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 56624994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).