(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid

C8H17N3O3 — CID 87065655

IUPAC(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(N)=O)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-10-6(7(12)13)4-2-3-5-11-8(9)14/h6,10H,2-5H2,1H3,(H,12,13)(H3,9,11,14)/t6-/m0/s1
InChIKeyBTZFTPKSFBYWOI-LURJTMIESA-N
MW203.24 g/mol
LogP-0.50
Rot. Bonds7

About (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid

(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid (PubChem CID 87065655) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
PubChem CID87065655
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(N)=O)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-10-6(7(12)13)4-2-3-5-11-8(9)14/h6,10H,2-5H2,1H3,(H,12,13)(H3,9,11,14)/t6-/m0/s1
InChIKeyBTZFTPKSFBYWOI-LURJTMIESA-N
XLogP-0.50
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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
(2S)-6-[[(2S)-2-hydroxypropanoyl]amino]-2-(methylamino)hexanoic acid
CID 169025304
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
CID 174639174
(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid
CID 172626078
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
CID 177277672
(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
CID 25153969
(2S)-3-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxy-2-(methylamino)propanoic acid
CID 90823194
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid?
The IUPAC name of (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid (CID 87065655) is (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid?
The InChIKey is BTZFTPKSFBYWOI-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O3/c1-10-6(7(12)13)4-2-3-5-11-8(9)14/h6,10H,2-5H2,1H3,(H,12,13)(H3,9,11,14)/t6-/m0/s1.
What are the key properties of (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid?
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid is sourced from PubChem (CID 87065655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).