(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride

C24H25ClN2O6 — CID 174173069

IUPAC(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
SMILESCl.N[C@@H](COc1ccc2ccccc2c1C(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C24H24N2O6.ClH/c25-17(12-15-6-2-1-3-7-15)14-32-20-11-10-16-8-4-5-9-18(16)22(20)23(29)26-19(24(30)31)13-21(27)28;/h1-11,17,19H,12-14,25H2,(H,26,29)(H,27,28)(H,30,31);1H/t17-,19+;/m1./s1
InChIKeyXBIFSCRXTCZKIG-ZFNKBKEPSA-N
MW472.93 g/mol
LogP2.87
Rot. Bonds10

About (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride

(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride (PubChem CID 174173069) has the molecular formula C24H25ClN2O6 and a molecular weight of 472.93 g/mol. Its IUPAC name is (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
PubChem CID174173069
Molecular FormulaC24H25ClN2O6
Molecular Weight472.93 g/mol
Exact Mass472.14
IUPAC Name(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
SMILESCl.N[C@@H](COc1ccc2ccccc2c1C(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C24H24N2O6.ClH/c25-17(12-15-6-2-1-3-7-15)14-32-20-11-10-16-8-4-5-9-18(16)22(20)23(29)26-19(24(30)31)13-21(27)28;/h1-11,17,19H,12-14,25H2,(H,26,29)(H,27,28)(H,30,31);1H/t17-,19+;/m1./s1
InChIKeyXBIFSCRXTCZKIG-ZFNKBKEPSA-N
XLogP2.87
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride with MolForge

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Related Compounds

7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride
CID 174203418
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
CID 175481649
3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
CID 174173041
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
CID 174203993
(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989492
(3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid
CID 165125053
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
prop-2-enyl (3S)-4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[(2R)-2-[[(2R)-2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoate;hydrochloride
CID 165124935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride?
The IUPAC name of (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride (CID 174173069) is (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride is Cl.N[C@@H](COc1ccc2ccccc2c1C(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride?
The InChIKey is XBIFSCRXTCZKIG-ZFNKBKEPSA-N. The full InChI is InChI=1S/C24H24N2O6.ClH/c25-17(12-15-6-2-1-3-7-15)14-32-20-11-10-16-8-4-5-9-18(16)22(20)23(29)26-19(24(30)31)13-21(27)28;/h1-11,17,19H,12-14,25H2,(H,26,29)(H,27,28)(H,30,31);1H/t17-,19+;/m1./s1.
What are the key properties of (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride?
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride has a molecular weight of 472.93 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride is sourced from PubChem (CID 174173069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).