3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride

C16H26ClNO4 — CID 72702350

IUPAC3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
SMILESCl.NC12CC3C[C@@](CCC(=O)O)(C1)C[C@](CCC(=O)O)(C3)C2
InChIInChI=1S/C16H25NO4.ClH/c17-16-7-11-5-14(9-16,3-1-12(18)19)8-15(6-11,10-16)4-2-13(20)21;/h11H,1-10,17H2,(H,18,19)(H,20,21);1H/t11?,14-,15+,16?;
InChIKeyPWEVELKLEKEEDH-IVTDBFIRSA-N
MW331.84 g/mol
LogP2.81
Rot. Bonds6

About 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride

3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride (PubChem CID 72702350) has the molecular formula C16H26ClNO4 and a molecular weight of 331.84 g/mol. Its IUPAC name is 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
PubChem CID72702350
Molecular FormulaC16H26ClNO4
Molecular Weight331.84 g/mol
Exact Mass331.16
IUPAC Name3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
SMILESCl.NC12CC3C[C@@](CCC(=O)O)(C1)C[C@](CCC(=O)O)(C3)C2
InChIInChI=1S/C16H25NO4.ClH/c17-16-7-11-5-14(9-16,3-1-12(18)19)8-15(6-11,10-16)4-2-13(20)21;/h11H,1-10,17H2,(H,18,19)(H,20,21);1H/t11?,14-,15+,16?;
InChIKeyPWEVELKLEKEEDH-IVTDBFIRSA-N
XLogP2.81
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-amino-5-(carboxymethyl)-1-adamantyl]acetic acid
CID 46865925
2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
3-(1-bicyclo[2.2.1]heptanyl)propanoic acid
CID 70398631
3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
CID 6928724
3-(3-bromo-1-adamantyl)propanoic acid
CID 2802822
(3-amino-5-methyl-1-adamantyl)methanol
CID 2850520
3-butyl-5-methyladamantan-1-amine
CID 10013787
(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride
CID 170907857
(2,5-dihydroxypyrrol-1-yl) 3-[3,5-bis[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-1-adamantyl]propanoate
CID 123322574
1,3-dibutyl-5-pentyladamantane;propan-2-one
CID 178033195
3,5-dimethyladamantan-1-amine carbonate
CID 56847323
(5S,7R)-3-(aminomethyl)adamantan-1-amine
CID 818515

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride (CID 72702350) is 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride is Cl.NC12CC3C[C@@](CCC(=O)O)(C1)C[C@](CCC(=O)O)(C3)C2.
What is the InChIKey of 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride?
The InChIKey is PWEVELKLEKEEDH-IVTDBFIRSA-N. The full InChI is InChI=1S/C16H25NO4.ClH/c17-16-7-11-5-14(9-16,3-1-12(18)19)8-15(6-11,10-16)4-2-13(20)21;/h11H,1-10,17H2,(H,18,19)(H,20,21);1H/t11?,14-,15+,16?;.
What are the key properties of 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride?
3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride is sourced from PubChem (CID 72702350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).