[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate

C19H29N3O8S — CID 90019329

IUPAC[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate
SMILESCC(C)CCC(O)S(=O)(=O)ONC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O8S/c1-13(2)9-10-17(24)31(27,28)30-22-18(25)14(3)21-16(23)11-20-19(26)29-12-15-7-5-4-6-8-15/h4-8,13-14,17,24H,9-12H2,1-3H3,(H,20,26)(H,21,23)(H,22,25)/t14-,17?/m0/s1
InChIKeySSBFRNYZYZEDMV-MBIQTGHCSA-N
MW459.52 g/mol
LogP0.55
Rot. Bonds12

About [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate

[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate (PubChem CID 90019329) has the molecular formula C19H29N3O8S and a molecular weight of 459.52 g/mol. Its IUPAC name is [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate.

Molecular Properties

Compound Name[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate
PubChem CID90019329
Molecular FormulaC19H29N3O8S
Molecular Weight459.52 g/mol
Exact Mass459.17
IUPAC Name[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate
SMILESCC(C)CCC(O)S(=O)(=O)ONC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O8S/c1-13(2)9-10-17(24)31(27,28)30-22-18(25)14(3)21-16(23)11-20-19(26)29-12-15-7-5-4-6-8-15/h4-8,13-14,17,24H,9-12H2,1-3H3,(H,20,26)(H,21,23)(H,22,25)/t14-,17?/m0/s1
InChIKeySSBFRNYZYZEDMV-MBIQTGHCSA-N
XLogP0.55
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate with MolForge

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Related Compounds

benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
CID 90019938
benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 54047894
1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
CID 156623877
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate
CID 123182658
2-hydroxy-5-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12647876
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate?
The IUPAC name of [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate (CID 90019329) is [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate.
What is the SMILES notation for [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate?
The canonical SMILES for [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate is CC(C)CCC(O)S(=O)(=O)ONC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate?
The InChIKey is SSBFRNYZYZEDMV-MBIQTGHCSA-N. The full InChI is InChI=1S/C19H29N3O8S/c1-13(2)9-10-17(24)31(27,28)30-22-18(25)14(3)21-16(23)11-20-19(26)29-12-15-7-5-4-6-8-15/h4-8,13-14,17,24H,9-12H2,1-3H3,(H,20,26)(H,21,23)(H,22,25)/t14-,17?/m0/s1.
What are the key properties of [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate?
[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate has a molecular weight of 459.52 g/mol, XLogP of 0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate is sourced from PubChem (CID 90019329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).