2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid

C15H20N4O7S — CID 143367509

IUPAC2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid
SMILESC=C(C)NCC(NC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H20N4O7S/c1-10(2)16-8-13(15(21)22)17-14(20)9-18(3)27(25,26)12-6-4-11(5-7-12)19(23)24/h4-7,13,16H,1,8-9H2,2-3H3,(H,17,20)(H,21,22)
InChIKeyMYIWSUATCNMWFV-UHFFFAOYSA-N
MW400.41 g/mol
LogP-0.09
Rot. Bonds10

About 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid

2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid (PubChem CID 143367509) has the molecular formula C15H20N4O7S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid
PubChem CID143367509
Molecular FormulaC15H20N4O7S
Molecular Weight400.41 g/mol
Exact Mass400.11
IUPAC Name2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid
SMILESC=C(C)NCC(NC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H20N4O7S/c1-10(2)16-8-13(15(21)22)17-14(20)9-18(3)27(25,26)12-6-4-11(5-7-12)19(23)24/h4-7,13,16H,1,8-9H2,2-3H3,(H,17,20)(H,21,22)
InChIKeyMYIWSUATCNMWFV-UHFFFAOYSA-N
XLogP-0.09
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid?
The IUPAC name of 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid (CID 143367509) is 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid.
What is the SMILES notation for 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid?
The canonical SMILES for 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid is C=C(C)NCC(NC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid?
The InChIKey is MYIWSUATCNMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O7S/c1-10(2)16-8-13(15(21)22)17-14(20)9-18(3)27(25,26)12-6-4-11(5-7-12)19(23)24/h4-7,13,16H,1,8-9H2,2-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid?
2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid has a molecular weight of 400.41 g/mol, XLogP of -0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid is sourced from PubChem (CID 143367509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).