CID 131876423

C16H19N3Na2O5 — CID 131876423

IUPAC—
SMILESN[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[Na].[Na]
InChIInChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);;/t11-,13-;;/m0../s1
InChIKeyPHUDACCVRSFBHN-JBUFHSOLSA-N
MW379.32 g/mol
LogP-0.29
Rot. Bonds8

About CID 131876423

CID 131876423 (PubChem CID 131876423) has the molecular formula C16H19N3Na2O5 and a molecular weight of 379.32 g/mol.

Molecular Properties

Compound NameCID 131876423
PubChem CID131876423
Molecular FormulaC16H19N3Na2O5
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name—
SMILESN[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[Na].[Na]
InChIInChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);;/t11-,13-;;/m0../s1
InChIKeyPHUDACCVRSFBHN-JBUFHSOLSA-N
XLogP-0.29
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze CID 131876423 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263727
4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263767
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264792
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262811
(4S)-4-amino-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455524
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18264392
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22699724
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699752
sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 142770271
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699733
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699437
4-amino-5-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18220450

Frequently Asked Questions

What is the IUPAC name of CID 131876423?
The IUPAC name of CID 131876423 (CID 131876423) is not available.
What is the SMILES notation for CID 131876423?
The canonical SMILES for CID 131876423 is N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[Na].[Na].
What is the InChIKey of CID 131876423?
The InChIKey is PHUDACCVRSFBHN-JBUFHSOLSA-N. The full InChI is InChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);;/t11-,13-;;/m0../s1.
What are the key properties of CID 131876423?
CID 131876423 has a molecular weight of 379.32 g/mol, XLogP of -0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131876423 is sourced from PubChem (CID 131876423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).