(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid

C21H34N2O5 — CID 68620433

IUPAC(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](N)c1ccc(OCCOC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C21H34N2O5/c1-20(2,3)13-16(19(25)26)23-18(24)17(22)14-7-9-15(10-8-14)27-11-12-28-21(4,5)6/h7-10,16-17H,11-13,22H2,1-6H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyPBOQTGFWNRUWNI-DLBZAZTESA-N
MW394.51 g/mol
LogP2.89
Rot. Bonds9

About (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid

(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 68620433) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid
PubChem CID68620433
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](N)c1ccc(OCCOC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C21H34N2O5/c1-20(2,3)13-16(19(25)26)23-18(24)17(22)14-7-9-15(10-8-14)27-11-12-28-21(4,5)6/h7-10,16-17H,11-13,22H2,1-6H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyPBOQTGFWNRUWNI-DLBZAZTESA-N
XLogP2.89
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid
CID 69190043
(1R)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939568
2-amino-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 77128718
(1S)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 113355509
tert-butyl N-[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamate
CID 68619010
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]pentanoic acid
CID 103869746
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
2-[(2-amino-2-phenylacetyl)amino]-3-hydroxypropanoic acid
CID 61157194
N-ethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587927
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid (CID 68620433) is (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)C[C@H](NC(=O)[C@H](N)c1ccc(OCCOC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is PBOQTGFWNRUWNI-DLBZAZTESA-N. The full InChI is InChI=1S/C21H34N2O5/c1-20(2,3)13-16(19(25)26)23-18(24)17(22)14-7-9-15(10-8-14)27-11-12-28-21(4,5)6/h7-10,16-17H,11-13,22H2,1-6H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid?
(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 394.51 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 68620433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).