(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid

C14H20N2O4 — CID 2001021

IUPAC(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
SMILESCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-20-9-5-8-15-14(19)16-12(13(17)18)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyJTLMKULITUXTTN-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.02
Rot. Bonds8

About (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid

(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 2001021) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID2001021
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
SMILESCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-20-9-5-8-15-14(19)16-12(13(17)18)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyJTLMKULITUXTTN-LBPRGKRZSA-N
XLogP1.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902528
(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79280917
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid (CID 2001021) is (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid is COCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is JTLMKULITUXTTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-9-5-8-15-14(19)16-12(13(17)18)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid?
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 2001021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).