(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid

C16H21N3O4 — CID 167753585

IUPAC(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)C1CCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N3O4/c17-14(20)7-6-12(16(22)23)18-15(21)13-8-9-19(13)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,17,20)(H,18,21)(H,22,23)/t12-,13?/m0/s1
InChIKeyLPRTXWMIJCBRTB-UEWDXFNNSA-N
MW319.36 g/mol
LogP0.10
Rot. Bonds8

About (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 167753585) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID167753585
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)C1CCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N3O4/c17-14(20)7-6-12(16(22)23)18-15(21)13-8-9-19(13)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,17,20)(H,18,21)(H,22,23)/t12-,13?/m0/s1
InChIKeyLPRTXWMIJCBRTB-UEWDXFNNSA-N
XLogP0.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
CID 68604008
CID 68604008
2-[(1-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175806879
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
(2S)-5-amino-2-[[(2R,4S)-4-benzylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 153287183
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid (CID 167753585) is (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)C1CCN1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is LPRTXWMIJCBRTB-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H21N3O4/c17-14(20)7-6-12(16(22)23)18-15(21)13-8-9-19(13)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,17,20)(H,18,21)(H,22,23)/t12-,13?/m0/s1.
What are the key properties of (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 319.36 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 167753585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).