(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

C20H31N5O10 — CID 155230784

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8.C6H9N3O2/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1
InChIKeyDKVNSTKOEZZHPX-ZSCHJXSPSA-N
MW501.49 g/mol
LogP-1.40
Rot. Bonds13

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 155230784) has the molecular formula C20H31N5O10 and a molecular weight of 501.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID155230784
Molecular FormulaC20H31N5O10
Molecular Weight501.49 g/mol
Exact Mass501.21
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8.C6H9N3O2/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1
InChIKeyDKVNSTKOEZZHPX-ZSCHJXSPSA-N
XLogP-1.40
TPSA247.68 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 5-1.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 155230784) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is DKVNSTKOEZZHPX-ZSCHJXSPSA-N. The full InChI is InChI=1S/C14H22N2O8.C6H9N3O2/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 501.49 g/mol, XLogP of -1.40, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 155230784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).