(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C30H42N3O6P — CID 126579719

IUPAC(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCOP(=O)(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCCc1c[nH]c2ccccc12
InChIInChI=1S/C30H42N3O6P/c1-2-38-40(36,39-20-16-25-22-32-28-9-4-3-8-27(25)28)33-29(30(34)35)21-24-10-12-26(13-11-24)37-19-6-5-7-23-14-17-31-18-15-23/h3-4,8-13,22-23,29,31-32H,2,5-7,14-21H2,1H3,(H,33,36)(H,34,35)/t29-,40?/m0/s1
InChIKeyXKUGHUWFAPEGHH-CNNPJYHGSA-N
MW571.66 g/mol
LogP5.71
Rot. Bonds17

About (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 126579719) has the molecular formula C30H42N3O6P and a molecular weight of 571.66 g/mol. Its IUPAC name is (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID126579719
Molecular FormulaC30H42N3O6P
Molecular Weight571.66 g/mol
Exact Mass571.28
IUPAC Name(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCOP(=O)(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCCc1c[nH]c2ccccc12
InChIInChI=1S/C30H42N3O6P/c1-2-38-40(36,39-20-16-25-22-32-28-9-4-3-8-27(25)28)33-29(30(34)35)21-24-10-12-26(13-11-24)37-19-6-5-7-23-14-17-31-18-15-23/h3-4,8-13,22-23,29,31-32H,2,5-7,14-21H2,1H3,(H,33,36)(H,34,35)/t29-,40?/m0/s1
InChIKeyXKUGHUWFAPEGHH-CNNPJYHGSA-N
XLogP5.71
TPSA121.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid
CID 122192350
ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
CID 170274231
N-[(2S)-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 37017427
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
CID 20663624
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605
3-[2-(piperidin-4-ylmethoxy)ethyl]-1H-indole
CID 44784869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 126579719) is (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is CCOP(=O)(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is XKUGHUWFAPEGHH-CNNPJYHGSA-N. The full InChI is InChI=1S/C30H42N3O6P/c1-2-38-40(36,39-20-16-25-22-32-28-9-4-3-8-27(25)28)33-29(30(34)35)21-24-10-12-26(13-11-24)37-19-6-5-7-23-14-17-31-18-15-23/h3-4,8-13,22-23,29,31-32H,2,5-7,14-21H2,1H3,(H,33,36)(H,34,35)/t29-,40?/m0/s1.
What are the key properties of (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 571.66 g/mol, XLogP of 5.71, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 126579719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).