(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C11H15N3O5S — CID 36688296

IUPAC(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CNC(N)=O)C(=O)O)cc1
InChIInChI=1S/C11H15N3O5S/c1-7-2-4-8(5-3-7)20(18,19)14-9(10(15)16)6-13-11(12)17/h2-5,9,14H,6H2,1H3,(H,15,16)(H3,12,13,17)/t9-/m0/s1
InChIKeyLCZLWCJYNPNMDN-VIFPVBQESA-N
MW301.32 g/mol
LogP-0.61
Rot. Bonds6

About (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 36688296) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID36688296
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CNC(N)=O)C(=O)O)cc1
InChIInChI=1S/C11H15N3O5S/c1-7-2-4-8(5-3-7)20(18,19)14-9(10(15)16)6-13-11(12)17/h2-5,9,14H,6H2,1H3,(H,15,16)(H3,12,13,17)/t9-/m0/s1
InChIKeyLCZLWCJYNPNMDN-VIFPVBQESA-N
XLogP-0.61
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 175151237
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 69073964

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 36688296) is (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CNC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is LCZLWCJYNPNMDN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-7-2-4-8(5-3-7)20(18,19)14-9(10(15)16)6-13-11(12)17/h2-5,9,14H,6H2,1H3,(H,15,16)(H3,12,13,17)/t9-/m0/s1.
What are the key properties of (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 36688296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).