(2S)-2,6-bis(carbamoylamino)hexanoate

C8H15N4O4- — CID 2512810

IUPAC(2S)-2,6-bis(carbamoylamino)hexanoate
SMILESNC(=O)NCCCC[C@H](NC(N)=O)C(=O)[O-]
InChIInChI=1S/C8H16N4O4/c9-7(15)11-4-2-1-3-5(6(13)14)12-8(10)16/h5H,1-4H2,(H,13,14)(H3,9,11,15)(H3,10,12,16)/p-1/t5-/m0/s1
InChIKeyMIKBDBZLKXLZTM-YFKPBYRVSA-M
MW231.23 g/mol
LogP-2.39
Rot. Bonds7

About (2S)-2,6-bis(carbamoylamino)hexanoate

(2S)-2,6-bis(carbamoylamino)hexanoate (PubChem CID 2512810) has the molecular formula C8H15N4O4- and a molecular weight of 231.23 g/mol. Its IUPAC name is (2S)-2,6-bis(carbamoylamino)hexanoate.

Molecular Properties

Compound Name(2S)-2,6-bis(carbamoylamino)hexanoate
PubChem CID2512810
Molecular FormulaC8H15N4O4-
Molecular Weight231.23 g/mol
Exact Mass231.11
IUPAC Name(2S)-2,6-bis(carbamoylamino)hexanoate
SMILESNC(=O)NCCCC[C@H](NC(N)=O)C(=O)[O-]
InChIInChI=1S/C8H16N4O4/c9-7(15)11-4-2-1-3-5(6(13)14)12-8(10)16/h5H,1-4H2,(H,13,14)(H3,9,11,15)(H3,10,12,16)/p-1/t5-/m0/s1
InChIKeyMIKBDBZLKXLZTM-YFKPBYRVSA-M
XLogP-2.39
TPSA150.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
2,6-diacetamidohexanoate
CID 78438708
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
2-acetamido-6-(carbamoylamino)-N-methylhexanamide
CID 177168522
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
CID 7319306
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
1,6-bis(carbamoylamino)hexan-3-ylurea
CID 154154263
dipotassium bis((2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoate)
CID 140985784
(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7019609
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis(carbamoylamino)hexanoate?
The IUPAC name of (2S)-2,6-bis(carbamoylamino)hexanoate (CID 2512810) is (2S)-2,6-bis(carbamoylamino)hexanoate.
What is the SMILES notation for (2S)-2,6-bis(carbamoylamino)hexanoate?
The canonical SMILES for (2S)-2,6-bis(carbamoylamino)hexanoate is NC(=O)NCCCC[C@H](NC(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-2,6-bis(carbamoylamino)hexanoate?
The InChIKey is MIKBDBZLKXLZTM-YFKPBYRVSA-M. The full InChI is InChI=1S/C8H16N4O4/c9-7(15)11-4-2-1-3-5(6(13)14)12-8(10)16/h5H,1-4H2,(H,13,14)(H3,9,11,15)(H3,10,12,16)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2,6-bis(carbamoylamino)hexanoate?
(2S)-2,6-bis(carbamoylamino)hexanoate has a molecular weight of 231.23 g/mol, XLogP of -2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis(carbamoylamino)hexanoate is sourced from PubChem (CID 2512810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).