(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid

C17H22N2O4 — CID 70794815

IUPAC(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid
SMILESCC(=O)COc1ccc2[nH]cc(C[C@H](NC(C)C)C(=O)O)c2c1
InChIInChI=1S/C17H22N2O4/c1-10(2)19-16(17(21)22)6-12-8-18-15-5-4-13(7-14(12)15)23-9-11(3)20/h4-5,7-8,10,16,18-19H,6,9H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyKLISAGWUIAUVQD-INIZCTEOSA-N
MW318.37 g/mol
LogP2.13
Rot. Bonds8

About (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid

(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 70794815) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid
PubChem CID70794815
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid
SMILESCC(=O)COc1ccc2[nH]cc(C[C@H](NC(C)C)C(=O)O)c2c1
InChIInChI=1S/C17H22N2O4/c1-10(2)19-16(17(21)22)6-12-8-18-15-5-4-13(7-14(12)15)23-9-11(3)20/h4-5,7-8,10,16,18-19H,6,9H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyKLISAGWUIAUVQD-INIZCTEOSA-N
XLogP2.13
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
CID 59909911
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
CID 139431983
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid (CID 70794815) is (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid is CC(=O)COc1ccc2[nH]cc(C[C@H](NC(C)C)C(=O)O)c2c1.
What is the InChIKey of (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is KLISAGWUIAUVQD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10(2)19-16(17(21)22)6-12-8-18-15-5-4-13(7-14(12)15)23-9-11(3)20/h4-5,7-8,10,16,18-19H,6,9H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid?
(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 70794815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).