(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid

C12H21N3O6 — CID 72941547

IUPAC(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
SMILESN[C@@H](CCNC(CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8?,9-/m0/s1
InChIKeyKRGPXXHMOXVMMM-SMOXQLQSSA-N
MW303.31 g/mol
LogP-1.62
Rot. Bonds10

About (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid

(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid (PubChem CID 72941547) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
PubChem CID72941547
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
SMILESN[C@@H](CCNC(CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8?,9-/m0/s1
InChIKeyKRGPXXHMOXVMMM-SMOXQLQSSA-N
XLogP-1.62
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid 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

(2S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-2-hydroxy-3-(methylamino)propyl]amino]propyl]azetidine-2-carboxylic acid
CID 71216034
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
CID 87413291
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
CID 82750702
1-(3-carboxypropyl)azetidine-2-carboxylic acid
CID 145117492
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
CID 66369794
2-(ethylamino)-4-(2-methylpiperidin-1-yl)butanoic acid
CID 63027395
2-amino-4-(2-cyclopentylethylamino)butanoic acid
CID 115241359
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
CID 160629894
8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid
CID 139592638
2-amino-4-(aminomethylamino)butanoic acid
CID 58794826
2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid
CID 155315135

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid (CID 72941547) is (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid is N[C@@H](CCNC(CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
The InChIKey is KRGPXXHMOXVMMM-SMOXQLQSSA-N. The full InChI is InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8?,9-/m0/s1.
What are the key properties of (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of -1.62, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 72941547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).