(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid

C12H17N3O3 — CID 122062714

IUPAC(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ccc(C(N)=O)cn1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-3-4-9(12(17)18)15-10-6-5-8(7-14-10)11(13)16/h5-7,9H,2-4H2,1H3,(H2,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyMDVGWSPOKIMLKI-VIFPVBQESA-N
MW251.29 g/mol
LogP1.24
Rot. Bonds7

About (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid

(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid (PubChem CID 122062714) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid
PubChem CID122062714
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ccc(C(N)=O)cn1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-3-4-9(12(17)18)15-10-6-5-8(7-14-10)11(13)16/h5-7,9H,2-4H2,1H3,(H2,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyMDVGWSPOKIMLKI-VIFPVBQESA-N
XLogP1.24
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122050028
2-[(5-iodo-2-pyridinyl)amino]hexanoic acid
CID 122060460
6-(4-hydroxybutan-2-ylamino)pyridine-3-carboxamide
CID 79003427
6-(hexylamino)pyridine-3-carboxamide
CID 112722796
2-[(4-carbamoyl-2-pyridinyl)amino]pentanoic acid
CID 43631313
(2S)-2-[(6-methoxycarbonylpyridazin-3-yl)amino]hexanoic acid
CID 122063002
6-(1-aminopropan-2-ylamino)pyridine-3-carboxamide
CID 63732982
(2S)-2-[(2-methylpyrimidin-4-yl)amino]hexanoic acid
CID 122062830
2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
CID 122060341
2-[(5-carbamoyl-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110982
2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060352
6-(hex-5-yn-3-ylamino)pyridine-3-carboxamide
CID 115657823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid (CID 122062714) is (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid is CCCC[C@H](Nc1ccc(C(N)=O)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid?
The InChIKey is MDVGWSPOKIMLKI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-3-4-9(12(17)18)15-10-6-5-8(7-14-10)11(13)16/h5-7,9H,2-4H2,1H3,(H2,13,16)(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid?
(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid is sourced from PubChem (CID 122062714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).