(2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid

C22H29N3O5 — CID 7633313

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)25-10-8-14(9-11-25)19(26)24-18(20(27)28)12-15-13-23-17-7-5-4-6-16(15)17/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeyKFJLWXCXIXBOBH-SFHVURJKSA-N
MW415.49 g/mol
LogP2.93
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 7633313) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID7633313
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)25-10-8-14(9-11-25)19(26)24-18(20(27)28)12-15-13-23-17-7-5-4-6-16(15)17/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeyKFJLWXCXIXBOBH-SFHVURJKSA-N
XLogP2.93
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
Indole-3-pyruvic acid
CID 803
Bq-123
CID 443289
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Indoximod
CID 405012
Bq 788
CID 16759603
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid (CID 7633313) is (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is KFJLWXCXIXBOBH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)25-10-8-14(9-11-25)19(26)24-18(20(27)28)12-15-13-23-17-7-5-4-6-16(15)17/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 7633313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).