(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid

C21H25NO5 — CID 70088938

IUPAC(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid
SMILESCCC[C@@H](C(=O)O)N(c1ccccc1)[C@H](OCCC(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-2-9-18(21(25)26)22(17-12-7-4-8-13-17)20(27-15-14-19(23)24)16-10-5-3-6-11-16/h3-8,10-13,18,20H,2,9,14-15H2,1H3,(H,23,24)(H,25,26)/t18-,20+/m0/s1
InChIKeyQHDHNZDDNJHXRJ-AZUAARDMSA-N
MW371.43 g/mol
LogP3.94
Rot. Bonds11

About (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid

(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid (PubChem CID 70088938) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid
PubChem CID70088938
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid
SMILESCCC[C@@H](C(=O)O)N(c1ccccc1)[C@H](OCCC(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-2-9-18(21(25)26)22(17-12-7-4-8-13-17)20(27-15-14-19(23)24)16-10-5-3-6-11-16/h3-8,10-13,18,20H,2,9,14-15H2,1H3,(H,23,24)(H,25,26)/t18-,20+/m0/s1
InChIKeyQHDHNZDDNJHXRJ-AZUAARDMSA-N
XLogP3.94
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid
CID 173464163
2-[benzoyl(2-carboxyethyl)amino]pentanoic acid
CID 82324538
2-[2-carboxyethyl(thiophene-2-carbonyl)amino]pentanoic acid
CID 82324463
2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid
CID 82328445
1-butoxy-N,N-dimethyl-1-phenylmethanamine
CID 11183372
3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
CID 61203469
2-(benzhydrylamino)pentanoic acid
CID 65055273
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
4-[methyl(2-phenylpentanoyl)amino]butanoic acid
CID 119172838
3-(N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)propanoic acid
CID 60839757
4-[N-(2-methylpentyl)anilino]butanoic acid
CID 62265556
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid?
The IUPAC name of (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid (CID 70088938) is (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid.
What is the SMILES notation for (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid?
The canonical SMILES for (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid is CCC[C@@H](C(=O)O)N(c1ccccc1)[C@H](OCCC(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid?
The InChIKey is QHDHNZDDNJHXRJ-AZUAARDMSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-9-18(21(25)26)22(17-12-7-4-8-13-17)20(27-15-14-19(23)24)16-10-5-3-6-11-16/h3-8,10-13,18,20H,2,9,14-15H2,1H3,(H,23,24)(H,25,26)/t18-,20+/m0/s1.
What are the key properties of (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid?
(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid is sourced from PubChem (CID 70088938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).