(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium

C20H31N5O4 — CID 141211559

IUPAC(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium
SMILESCC(C)(C)[NH3+].[2H]N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(N)=O
InChIInChI=1S/C16H20N4O4.C4H11N/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;1-4(2,3)5/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);5H2,1-3H3/t11-,13+;/m1./s1/i/hD
InChIKeyBQNULMKVWMUACJ-QCGDKZQCSA-N
MW406.51 g/mol
LogP-1.44
Rot. Bonds9

About (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium

(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium (PubChem CID 141211559) has the molecular formula C20H31N5O4 and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium.

Molecular Properties

Compound Name(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium
PubChem CID141211559
Molecular FormulaC20H31N5O4
Molecular Weight406.51 g/mol
Exact Mass406.24
IUPAC Name(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium
SMILESCC(C)(C)[NH3+].[2H]N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(N)=O
InChIInChI=1S/C16H20N4O4.C4H11N/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;1-4(2,3)5/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);5H2,1-3H3/t11-,13+;/m1./s1/i/hD
InChIKeyBQNULMKVWMUACJ-QCGDKZQCSA-N
XLogP-1.44
TPSA181.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium 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

disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
CID 66781774
(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
sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 142770271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium?
The IUPAC name of (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium (CID 141211559) is (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium.
What is the SMILES notation for (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium?
The canonical SMILES for (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium is CC(C)(C)[NH3+].[2H]N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(N)=O.
What is the InChIKey of (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium?
The InChIKey is BQNULMKVWMUACJ-QCGDKZQCSA-N. The full InChI is InChI=1S/C16H20N4O4.C4H11N/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;1-4(2,3)5/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);5H2,1-3H3/t11-,13+;/m1./s1/i/hD.
What are the key properties of (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium?
(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium has a molecular weight of 406.51 g/mol, XLogP of -1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium is sourced from PubChem (CID 141211559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).