methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate

C16H24N2O4 — CID 69154974

IUPACmethyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(CC[C@@H](C)N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-12(17)9-10-18(13(2)15(19)21-3)16(20)22-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11,17H2,1-3H3/t12-,13-/m1/s1
InChIKeyHWUZBCPBQQFQLN-CHWSQXEVSA-N
MW308.38 g/mol
LogP1.92
Rot. Bonds7

About methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate

methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate (PubChem CID 69154974) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
PubChem CID69154974
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(CC[C@@H](C)N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-12(17)9-10-18(13(2)15(19)21-3)16(20)22-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11,17H2,1-3H3/t12-,13-/m1/s1
InChIKeyHWUZBCPBQQFQLN-CHWSQXEVSA-N
XLogP1.92
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate
CID 57208873
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate
CID 175377564
4-amino-N-phenylmethoxypentanamide
CID 64974762
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate (CID 69154974) is methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate is COC(=O)[C@@H](C)N(CC[C@@H](C)N)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate?
The InChIKey is HWUZBCPBQQFQLN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12(17)9-10-18(13(2)15(19)21-3)16(20)22-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11,17H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate?
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate has a molecular weight of 308.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 69154974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).