(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid

C31H38N5O11P — CID 23554314

IUPAC(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CP(=O)(O)O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H38N5O11P/c37-28(38)17-35(26(30(41)42)13-20-15-32-24-7-3-1-5-22(20)24)11-9-34(19-48(45,46)47)10-12-36(18-29(39)40)27(31(43)44)14-21-16-33-25-8-4-2-6-23(21)25/h1-8,15-16,26-27,32-33H,9-14,17-19H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,45,46,47)/t26-,27-/m0/s1
InChIKeyNGDDLNQTXXSISK-SVBPBHIXSA-N
MW687.64 g/mol
LogP1.55
Rot. Bonds20

About (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 23554314) has the molecular formula C31H38N5O11P and a molecular weight of 687.64 g/mol. Its IUPAC name is (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID23554314
Molecular FormulaC31H38N5O11P
Molecular Weight687.64 g/mol
Exact Mass687.23
IUPAC Name(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CP(=O)(O)O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H38N5O11P/c37-28(38)17-35(26(30(41)42)13-20-15-32-24-7-3-1-5-22(20)24)11-9-34(19-48(45,46)47)10-12-36(18-29(39)40)27(31(43)44)14-21-16-33-25-8-4-2-6-23(21)25/h1-8,15-16,26-27,32-33H,9-14,17-19H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,45,46,47)/t26-,27-/m0/s1
InChIKeyNGDDLNQTXXSISK-SVBPBHIXSA-N
XLogP1.55
TPSA248.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.64
LogP ≤ 51.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2R)-3-(hydroxyamino)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
CID 21014124
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 23554314) is (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)CN(CCN(CCN(CC(=O)O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CP(=O)(O)O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NGDDLNQTXXSISK-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H38N5O11P/c37-28(38)17-35(26(30(41)42)13-20-15-32-24-7-3-1-5-22(20)24)11-9-34(19-48(45,46)47)10-12-36(18-29(39)40)27(31(43)44)14-21-16-33-25-8-4-2-6-23(21)25/h1-8,15-16,26-27,32-33H,9-14,17-19H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,45,46,47)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 687.64 g/mol, XLogP of 1.55, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 23554314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).