(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid

C7H10N4O4 — CID 66648616

IUPAC(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESCOC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C7H10N4O4/c1-15-7(14)9-5(6(12)13)2-4-3-8-11-10-4/h3,5H,2H2,1H3,(H,9,14)(H,12,13)(H,8,10,11)/t5-/m0/s1
InChIKeySHXXEAFPTYEBJH-YFKPBYRVSA-N
MW214.18 g/mol
LogP-0.84
Rot. Bonds4

About (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid

(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid (PubChem CID 66648616) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
PubChem CID66648616
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESCOC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C7H10N4O4/c1-15-7(14)9-5(6(12)13)2-4-3-8-11-10-4/h3,5H,2H2,1H3,(H,9,14)(H,12,13)(H,8,10,11)/t5-/m0/s1
InChIKeySHXXEAFPTYEBJH-YFKPBYRVSA-N
XLogP-0.84
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
CID 158388158
(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid
CID 66791684
(2R)-2-[1-(2H-triazol-4-yl)propan-2-yloxy]propanoic acid
CID 162717478
[(2S)-3-hydroxy-4-(2H-triazol-4-yl)butan-2-yl]carbamic acid
CID 118525654
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(2R)-3-(1H-indol-3-yl)-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
CID 153376103
butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 68602163
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881636
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate
CID 162717521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid (CID 66648616) is (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid is COC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
The InChIKey is SHXXEAFPTYEBJH-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-7(14)9-5(6(12)13)2-4-3-8-11-10-4/h3,5H,2H2,1H3,(H,9,14)(H,12,13)(H,8,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid?
(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 66648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).