(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid

C13H20N2O6 — CID 61151877

IUPAC(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CN1CCCCCC1=O)C(=O)O
InChIInChI=1S/C13H20N2O6/c16-10(8-15-7-3-1-2-4-11(15)17)14-9(13(20)21)5-6-12(18)19/h9H,1-8H2,(H,14,16)(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyPOLAYGYNIHRVJF-VIFPVBQESA-N
MW300.31 g/mol
LogP-0.18
Rot. Bonds7

About (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid

(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid (PubChem CID 61151877) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
PubChem CID61151877
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CN1CCCCCC1=O)C(=O)O
InChIInChI=1S/C13H20N2O6/c16-10(8-15-7-3-1-2-4-11(15)17)14-9(13(20)21)5-6-12(18)19/h9H,1-8H2,(H,14,16)(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyPOLAYGYNIHRVJF-VIFPVBQESA-N
XLogP-0.18
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-oxoazocan-1-yl)acetyl]amino]hexanoic acid
CID 120614914
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid
CID 119223622
4-methyl-5-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanoic acid
CID 82009294
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830738
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241925
N-(2-amino-1-cyclopropylethyl)-2-(2-oxoazocan-1-yl)acetamide;hydrochloride
CID 119617570
2-acetamido-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 64582491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid (CID 61151877) is (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CN1CCCCCC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid?
The InChIKey is POLAYGYNIHRVJF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O6/c16-10(8-15-7-3-1-2-4-11(15)17)14-9(13(20)21)5-6-12(18)19/h9H,1-8H2,(H,14,16)(H,18,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid?
(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid has a molecular weight of 300.31 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 61151877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).