(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C19H17IN2O4 — CID 11510987

IUPAC(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2c(I)cccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17IN2O4/c20-15-8-4-7-14-13(10-21-17(14)15)9-16(18(23)24)22-19(25)26-11-12-5-2-1-3-6-12/h1-8,10,16,21H,9,11H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyRTNKWTCRQILWTK-MRXNPFEDSA-N
MW464.26 g/mol
LogP3.69
Rot. Bonds6

About (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 11510987) has the molecular formula C19H17IN2O4 and a molecular weight of 464.26 g/mol. Its IUPAC name is (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID11510987
Molecular FormulaC19H17IN2O4
Molecular Weight464.26 g/mol
Exact Mass464.02
IUPAC Name(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2c(I)cccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17IN2O4/c20-15-8-4-7-14-13(10-21-17(14)15)9-16(18(23)24)22-19(25)26-11-12-5-2-1-3-6-12/h1-8,10,16,21H,9,11H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyRTNKWTCRQILWTK-MRXNPFEDSA-N
XLogP3.69
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309430
(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 11510987) is (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](Cc1c[nH]c2c(I)cccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is RTNKWTCRQILWTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17IN2O4/c20-15-8-4-7-14-13(10-21-17(14)15)9-16(18(23)24)22-19(25)26-11-12-5-2-1-3-6-12/h1-8,10,16,21H,9,11H2,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 464.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11510987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).