anilino (2S)-2-formamidopentanoate

C12H16N2O3 — CID 170308770

IUPACanilino (2S)-2-formamidopentanoate
SMILESCCC[C@H](NC=O)C(=O)ONc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-2-6-11(13-9-15)12(16)17-14-10-7-4-3-5-8-10/h3-5,7-9,11,14H,2,6H2,1H3,(H,13,15)/t11-/m0/s1
InChIKeyGROKOYYSNCFFFY-NSHDSACASA-N
MW236.27 g/mol
LogP1.47
Rot. Bonds7

About anilino (2S)-2-formamidopentanoate

anilino (2S)-2-formamidopentanoate (PubChem CID 170308770) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is anilino (2S)-2-formamidopentanoate.

Molecular Properties

Compound Nameanilino (2S)-2-formamidopentanoate
PubChem CID170308770
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameanilino (2S)-2-formamidopentanoate
SMILESCCC[C@H](NC=O)C(=O)ONc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-2-6-11(13-9-15)12(16)17-14-10-7-4-3-5-8-10/h3-5,7-9,11,14H,2,6H2,1H3,(H,13,15)/t11-/m0/s1
InChIKeyGROKOYYSNCFFFY-NSHDSACASA-N
XLogP1.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
methyl 2-anilinopentanoate
CID 60992581
2-methyl-N-phenylpentanamide
CID 4627801
(2S)-2-anilinopentanoic acid
CID 22847649
methyl 2-formamido-3-phenylpropanoate
CID 595529
diphenyl (2S)-2-formamidopentanedioate
CID 174477381
(2S)-3-anilinooxy-2-methyl-3-oxopropanoate
CID 6931517
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
ethyl 3-anilinohexanoate
CID 10354056
ethyl (2S)-2-anilino-4-(diethylamino)butanoate
CID 125470066
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride
CID 158687783

Frequently Asked Questions

What is the IUPAC name of anilino (2S)-2-formamidopentanoate?
The IUPAC name of anilino (2S)-2-formamidopentanoate (CID 170308770) is anilino (2S)-2-formamidopentanoate.
What is the SMILES notation for anilino (2S)-2-formamidopentanoate?
The canonical SMILES for anilino (2S)-2-formamidopentanoate is CCC[C@H](NC=O)C(=O)ONc1ccccc1.
What is the InChIKey of anilino (2S)-2-formamidopentanoate?
The InChIKey is GROKOYYSNCFFFY-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-6-11(13-9-15)12(16)17-14-10-7-4-3-5-8-10/h3-5,7-9,11,14H,2,6H2,1H3,(H,13,15)/t11-/m0/s1.
What are the key properties of anilino (2S)-2-formamidopentanoate?
anilino (2S)-2-formamidopentanoate has a molecular weight of 236.27 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anilino (2S)-2-formamidopentanoate is sourced from PubChem (CID 170308770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).