(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H20N2O5 — CID 7016833

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-10(7-12(17)18)9-5-6-11(20-4)15-8-9/h5-6,8,10H,7H2,1-4H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyWAZLXMQVYNXDQH-JTQLQIEISA-N
MW296.32 g/mol
LogP2.13
Rot. Bonds5

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 7016833) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID7016833
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-10(7-12(17)18)9-5-6-11(20-4)15-8-9/h5-6,8,10H,7H2,1-4H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyWAZLXMQVYNXDQH-JTQLQIEISA-N
XLogP2.13
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-(diethylamino)-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 114938682
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 134498900
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
CID 114938498

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 7016833) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WAZLXMQVYNXDQH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-10(7-12(17)18)9-5-6-11(20-4)15-8-9/h5-6,8,10H,7H2,1-4H3,(H,16,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 7016833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).