(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C9H16N4O5 — CID 83112729

IUPAC(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(=O)NCCNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C9H16N4O5/c10-8(17)11-1-2-12-9(18)13-4-5(14)3-6(13)7(15)16/h5-6,14H,1-4H2,(H,12,18)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1
InChIKeyCGQZWCQWDCLZFU-GDVGLLTNSA-N
MW260.25 g/mol
LogP-2.12
Rot. Bonds4

About (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 83112729) has the molecular formula C9H16N4O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID83112729
Molecular FormulaC9H16N4O5
Molecular Weight260.25 g/mol
Exact Mass260.11
IUPAC Name(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(=O)NCCNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C9H16N4O5/c10-8(17)11-1-2-12-9(18)13-4-5(14)3-6(13)7(15)16/h5-6,14H,1-4H2,(H,12,18)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1
InChIKeyCGQZWCQWDCLZFU-GDVGLLTNSA-N
XLogP-2.12
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112160
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
1-[2-(carbamoylamino)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 83113219
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
(2R,4R)-1-(2-cyclopentylethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000176
1-(2-cyclobutylethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113364354
(2S)-1-[2-(diethylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184566
(2S,4R)-1-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106279083
(2S)-4-hydroxy-1-(3-methoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61196712
(2S,4R)-1-[3-(dimethylamino)propylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843034

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 83112729) is (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is NC(=O)NCCNC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CGQZWCQWDCLZFU-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H16N4O5/c10-8(17)11-1-2-12-9(18)13-4-5(14)3-6(13)7(15)16/h5-6,14H,1-4H2,(H,12,18)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1.
What are the key properties of (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of -2.12, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83112729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).