(2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid

C12H17N5O4S — CID 67155047

IUPAC(2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid
SMILESCn1c(CN(C[C@H](N)C(=O)O)S(N)(=O)=O)nc2ccccc21
InChIInChI=1S/C12H17N5O4S/c1-16-10-5-3-2-4-9(10)15-11(16)7-17(22(14,20)21)6-8(13)12(18)19/h2-5,8H,6-7,13H2,1H3,(H,18,19)(H2,14,20,21)/t8-/m0/s1
InChIKeyAPDSXCYPPOTOCM-QMMMGPOBSA-N
MW327.37 g/mol
LogP-1.01
Rot. Bonds6

About (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid

(2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid (PubChem CID 67155047) has the molecular formula C12H17N5O4S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid
PubChem CID67155047
Molecular FormulaC12H17N5O4S
Molecular Weight327.37 g/mol
Exact Mass327.10
IUPAC Name(2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid
SMILESCn1c(CN(C[C@H](N)C(=O)O)S(N)(=O)=O)nc2ccccc21
InChIInChI=1S/C12H17N5O4S/c1-16-10-5-3-2-4-9(10)15-11(16)7-17(22(14,20)21)6-8(13)12(18)19/h2-5,8H,6-7,13H2,1H3,(H,18,19)(H2,14,20,21)/t8-/m0/s1
InChIKeyAPDSXCYPPOTOCM-QMMMGPOBSA-N
XLogP-1.01
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
2,3-dimethyl-4-(1-methylbenzimidazol-2-yl)butanoic acid
CID 81009059
(2S)-N-benzyl-2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]propanamide
CID 97064350
1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 105007637
methyl 2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetate
CID 86237797
2-methoxy-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylacetamide
CID 56739020
2-amino-3-(1-methylbenzimidazol-2-yl)propan-1-ol;hydrochloride
CID 170893125
N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-3-propan-2-yloxypropanamide
CID 56787204
3-[methyl-[1-(1-methylbenzimidazol-2-yl)ethyl]amino]propanoic acid
CID 65063064
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040
N-[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 3653200
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid (CID 67155047) is (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid is Cn1c(CN(C[C@H](N)C(=O)O)S(N)(=O)=O)nc2ccccc21.
What is the InChIKey of (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid?
The InChIKey is APDSXCYPPOTOCM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N5O4S/c1-16-10-5-3-2-4-9(10)15-11(16)7-17(22(14,20)21)6-8(13)12(18)19/h2-5,8H,6-7,13H2,1H3,(H,18,19)(H2,14,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid?
(2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid has a molecular weight of 327.37 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(1-methylbenzimidazol-2-yl)methyl-sulfamoylamino]propanoic acid is sourced from PubChem (CID 67155047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).