(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine

C16H23N3O4 — CID 122423664

IUPAC(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)O.N[C@H]1CCc2ccccc21
InChIInChI=1S/C9H11N.C7H12N2O4/c10-9-6-5-7-3-1-2-4-8(7)9;1-4(10)9-5(7(12)13)2-3-6(8)11/h1-4,9H,5-6,10H2;5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t9-;5-/m00/s1
InChIKeyDTQNCMLSJJTPOD-LMECJBHSSA-N
MW321.38 g/mol
LogP0.47
Rot. Bonds5

About (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine

(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine (PubChem CID 122423664) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine
PubChem CID122423664
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)O.N[C@H]1CCc2ccccc21
InChIInChI=1S/C9H11N.C7H12N2O4/c10-9-6-5-7-3-1-2-4-8(7)9;1-4(10)9-5(7(12)13)2-3-6(8)11/h1-4,9H,5-6,10H2;5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t9-;5-/m00/s1
InChIKeyDTQNCMLSJJTPOD-LMECJBHSSA-N
XLogP0.47
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
(2S)-2-acetamido-N-(1-phenylpiperidin-4-yl)pentanediamide
CID 91780032
(2R)-2-acetamido-N-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]pentanediamide
CID 95156854
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 53390036
(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid
CID 120692514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine (CID 122423664) is (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine is CC(=O)N[C@@H](CCC(N)=O)C(=O)O.N[C@H]1CCc2ccccc21.
What is the InChIKey of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is DTQNCMLSJJTPOD-LMECJBHSSA-N. The full InChI is InChI=1S/C9H11N.C7H12N2O4/c10-9-6-5-7-3-1-2-4-8(7)9;1-4(10)9-5(7(12)13)2-3-6(8)11/h1-4,9H,5-6,10H2;5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t9-;5-/m00/s1.
What are the key properties of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine?
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 321.38 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(1S)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 122423664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).