(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid

C22H31N3O6 — CID 174583493

IUPAC(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-13(2)10-18(20(28)29)25(21(30)31-22(3,4)5)24-17(19(26)27)11-14-12-23-16-9-7-6-8-15(14)16/h6-9,12-13,17-18,23-24H,10-11H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyUHVHMPQBQNXSBI-ROUUACIJSA-N
MW433.51 g/mol
LogP3.40
Rot. Bonds9

About (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid (PubChem CID 174583493) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
PubChem CID174583493
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-13(2)10-18(20(28)29)25(21(30)31-22(3,4)5)24-17(19(26)27)11-14-12-23-16-9-7-6-8-15(14)16/h6-9,12-13,17-18,23-24H,10-11H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyUHVHMPQBQNXSBI-ROUUACIJSA-N
XLogP3.40
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 67641237
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid (CID 174583493) is (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is UHVHMPQBQNXSBI-ROUUACIJSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-13(2)10-18(20(28)29)25(21(30)31-22(3,4)5)24-17(19(26)27)11-14-12-23-16-9-7-6-8-15(14)16/h6-9,12-13,17-18,23-24H,10-11H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 433.51 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 174583493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).