2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid

C15H22N2O7S — CID 155320256

IUPAC2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H22N2O7S/c1-9(16-14(20)24-15(2,3)4)13(19)17-11-6-5-10(8-18)12(7-11)25(21,22)23/h5-7,9,18H,8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22,23)/t9-/m0/s1
InChIKeyPNSRUIBDJQABQW-VIFPVBQESA-N
MW374.42 g/mol
LogP1.28
Rot. Bonds5

About 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid

2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid (PubChem CID 155320256) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
PubChem CID155320256
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H22N2O7S/c1-9(16-14(20)24-15(2,3)4)13(19)17-11-6-5-10(8-18)12(7-11)25(21,22)23/h5-7,9,18H,8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22,23)/t9-/m0/s1
InChIKeyPNSRUIBDJQABQW-VIFPVBQESA-N
XLogP1.28
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 58812138
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
CID 57223733
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid (CID 155320256) is 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid?
The InChIKey is PNSRUIBDJQABQW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22N2O7S/c1-9(16-14(20)24-15(2,3)4)13(19)17-11-6-5-10(8-18)12(7-11)25(21,22)23/h5-7,9,18H,8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22,23)/t9-/m0/s1.
What are the key properties of 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid?
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid has a molecular weight of 374.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 155320256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).