(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid

C19H27NO6 — CID 91610686

IUPAC(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCOC(=O)N(C(=O)OCCCC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6/c1-3-5-12-25-18(23)20(19(24)26-13-6-4-2)16(17(21)22)14-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyXONADUGLHZTIBS-INIZCTEOSA-N
MW365.43 g/mol
LogP3.86
Rot. Bonds10

About (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 91610686) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID91610686
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCOC(=O)N(C(=O)OCCCC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6/c1-3-5-12-25-18(23)20(19(24)26-13-6-4-2)16(17(21)22)14-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyXONADUGLHZTIBS-INIZCTEOSA-N
XLogP3.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
CID 70043967
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 141438533
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
butyl 3-amino-4-phenylbutanoate
CID 147090513
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid (CID 91610686) is (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid is CCCCOC(=O)N(C(=O)OCCCC)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is XONADUGLHZTIBS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO6/c1-3-5-12-25-18(23)20(19(24)26-13-6-4-2)16(17(21)22)14-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 91610686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).