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

C21H32N2O5S — CID 57064432

IUPAC(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CSC[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H32N2O5S/c1-5-14(3)17(23-19(24)16-10-8-7-9-11-16)12-29-13-18(21(27)28-6-2)22-15(4)20(25)26/h7-11,14-15,17-18,22H,5-6,12-13H2,1-4H3,(H,23,24)(H,25,26)/t14-,15-,17+,18-/m0/s1
InChIKeyCBQQXGLTJQEBQR-ONIAQPFYSA-N
MW424.56 g/mol
LogP2.56
Rot. Bonds13

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

(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 57064432) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID57064432
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CSC[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H32N2O5S/c1-5-14(3)17(23-19(24)16-10-8-7-9-11-16)12-29-13-18(21(27)28-6-2)22-15(4)20(25)26/h7-11,14-15,17-18,22H,5-6,12-13H2,1-4H3,(H,23,24)(H,25,26)/t14-,15-,17+,18-/m0/s1
InChIKeyCBQQXGLTJQEBQR-ONIAQPFYSA-N
XLogP2.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 88603070
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57020254
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
butan-2-yl (2R)-2-benzamido-3-hydroxypropanoate
CID 101068165
butan-2-yl (2S)-2-benzamido-3-hydroxypropanoate
CID 101068168
ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
CID 95782351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (CID 57064432) is (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is CCOC(=O)[C@H](CSC[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is CBQQXGLTJQEBQR-ONIAQPFYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-5-14(3)17(23-19(24)16-10-8-7-9-11-16)12-29-13-18(21(27)28-6-2)22-15(4)20(25)26/h7-11,14-15,17-18,22H,5-6,12-13H2,1-4H3,(H,23,24)(H,25,26)/t14-,15-,17+,18-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 424.56 g/mol, XLogP of 2.56, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 57064432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).