(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid

C10H17N5O5S — CID 104895018

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
SMILESCS(=O)(=O)NCCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O5S/c1-21(19,20)14-3-2-12-10(18)15-8(9(16)17)4-7-5-11-6-13-7/h5-6,8,14H,2-4H2,1H3,(H,11,13)(H,16,17)(H2,12,15,18)/t8-/m1/s1
InChIKeyHNKBLNXKMOXMFP-MRVPVSSYSA-N
MW319.34 g/mol
LogP-1.75
Rot. Bonds8

About (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid (PubChem CID 104895018) has the molecular formula C10H17N5O5S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
PubChem CID104895018
Molecular FormulaC10H17N5O5S
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
SMILESCS(=O)(=O)NCCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O5S/c1-21(19,20)14-3-2-12-10(18)15-8(9(16)17)4-7-5-11-6-13-7/h5-6,8,14H,2-4H2,1H3,(H,11,13)(H,16,17)(H2,12,15,18)/t8-/m1/s1
InChIKeyHNKBLNXKMOXMFP-MRVPVSSYSA-N
XLogP-1.75
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
CID 107864272
3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
CID 106431450
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid (CID 104895018) is (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid is CS(=O)(=O)NCCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid?
The InChIKey is HNKBLNXKMOXMFP-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17N5O5S/c1-21(19,20)14-3-2-12-10(18)15-8(9(16)17)4-7-5-11-6-13-7/h5-6,8,14H,2-4H2,1H3,(H,11,13)(H,16,17)(H2,12,15,18)/t8-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.75, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 104895018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).