(2S)-2-(dibenzylamino)-3-methoxypropanoic acid

C18H21NO3 — CID 44816492

IUPAC(2S)-2-(dibenzylamino)-3-methoxypropanoic acid
SMILESCOC[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-22-14-17(18(20)21)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyKQQSKAKCFBMHTQ-KRWDZBQOSA-N
MW299.37 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-(dibenzylamino)-3-methoxypropanoic acid

(2S)-2-(dibenzylamino)-3-methoxypropanoic acid (PubChem CID 44816492) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-3-methoxypropanoic acid
PubChem CID44816492
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-(dibenzylamino)-3-methoxypropanoic acid
SMILESCOC[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-22-14-17(18(20)21)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyKQQSKAKCFBMHTQ-KRWDZBQOSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Dibenzylamino)acetic acid
CID 174082
(2S)-2-(benzylamino)-3-hydroxypropanoic acid
CID 853606
Diethyl benzyliminodiacetate
CID 5235503
N-Benzyl-L-serine, methyl ester
CID 11790456
Methyl 2-(4-benzhydrylpiperazin-1-yl)acetate
CID 789874
1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
Benzyl-N-methyl-L-alanine
CID 825998
N,N-Dibenzyl-O-(t-butyldimethylsilyl)-L-serine methyl ester
CID 11350497
N,N-Dibenzyl-L-serine methyl ester
CID 16217031
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
N,N-dibenzylleucine
CID 3471489
Benzyl(2-ethoxy-2-oxoethyl)dimethylazanium
CID 3616440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-3-methoxypropanoic acid?
The IUPAC name of (2S)-2-(dibenzylamino)-3-methoxypropanoic acid (CID 44816492) is (2S)-2-(dibenzylamino)-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-(dibenzylamino)-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-(dibenzylamino)-3-methoxypropanoic acid is COC[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-3-methoxypropanoic acid?
The InChIKey is KQQSKAKCFBMHTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO3/c1-22-14-17(18(20)21)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-3-methoxypropanoic acid?
(2S)-2-(dibenzylamino)-3-methoxypropanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 44816492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).