2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H24N4O7 — CID 134282209

IUPAC2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1(N(C(=O)CCN)C(Cc2cnc[nH]2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24N4O7/c1-15(13(23)12(22)10(6-20)26-15)19(11(21)2-3-16)9(14(24)25)4-8-5-17-7-18-8/h5,7,9-10,12-13,20,22-23H,2-4,6,16H2,1H3,(H,17,18)(H,24,25)/t9?,10-,12-,13+,15?/m1/s1
InChIKeyKAMYAMUBRKBIPS-MRAKJKMUSA-N
MW372.38 g/mol
LogP-2.59
Rot. Bonds8

About 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 134282209) has the molecular formula C15H24N4O7 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID134282209
Molecular FormulaC15H24N4O7
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Name2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1(N(C(=O)CCN)C(Cc2cnc[nH]2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24N4O7/c1-15(13(23)12(22)10(6-20)26-15)19(11(21)2-3-16)9(14(24)25)4-8-5-17-7-18-8/h5,7,9-10,12-13,20,22-23H,2-4,6,16H2,1H3,(H,17,18)(H,24,25)/t9?,10-,12-,13+,15?/m1/s1
InChIKeyKAMYAMUBRKBIPS-MRAKJKMUSA-N
XLogP-2.59
TPSA182.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 134282209) is 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC1(N(C(=O)CCN)C(Cc2cnc[nH]2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KAMYAMUBRKBIPS-MRAKJKMUSA-N. The full InChI is InChI=1S/C15H24N4O7/c1-15(13(23)12(22)10(6-20)26-15)19(11(21)2-3-16)9(14(24)25)4-8-5-17-7-18-8/h5,7,9-10,12-13,20,22-23H,2-4,6,16H2,1H3,(H,17,18)(H,24,25)/t9?,10-,12-,13+,15?/m1/s1.
What are the key properties of 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of -2.59, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 134282209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).