2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H30N4O6 — CID 66550735

IUPAC2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@H](CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)OCCN1CCOCC1
InChIInChI=1S/C22H30N4O6/c23-17(22(30)32-12-9-26-7-10-31-11-8-26)5-6-20(27)25-19(21(28)29)13-15-14-24-18-4-2-1-3-16(15)18/h1-4,14,17,19,24H,5-13,23H2,(H,25,27)(H,28,29)/t17-,19?/m1/s1
InChIKeyKDUUNZAYTGQHKS-DUSLRRAJSA-N
MW446.50 g/mol
LogP0.26
Rot. Bonds11

About 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66550735) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66550735
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@H](CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)OCCN1CCOCC1
InChIInChI=1S/C22H30N4O6/c23-17(22(30)32-12-9-26-7-10-31-11-8-26)5-6-20(27)25-19(21(28)29)13-15-14-24-18-4-2-1-3-16(15)18/h1-4,14,17,19,24H,5-13,23H2,(H,25,27)(H,28,29)/t17-,19?/m1/s1
InChIKeyKDUUNZAYTGQHKS-DUSLRRAJSA-N
XLogP0.26
TPSA146.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
2-[[(4R)-4-amino-5-(3-methylbutan-2-yloxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550536
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
CID 66781774
(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 69036637
CID 131876423
CID 131876423
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
CID 140663136
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 66550735) is 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@H](CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)OCCN1CCOCC1.
What is the InChIKey of 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KDUUNZAYTGQHKS-DUSLRRAJSA-N. The full InChI is InChI=1S/C22H30N4O6/c23-17(22(30)32-12-9-26-7-10-31-11-8-26)5-6-20(27)25-19(21(28)29)13-15-14-24-18-4-2-1-3-16(15)18/h1-4,14,17,19,24H,5-13,23H2,(H,25,27)(H,28,29)/t17-,19?/m1/s1.
What are the key properties of 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 446.50 g/mol, XLogP of 0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66550735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).