(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid

C17H34N2O4 — CID 159723449

IUPAC(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid
SMILESCCCCCCNCC(=O)O.C[C@H](NC1CCCCC1)C(=O)O
InChIInChI=1S/C9H17NO2.C8H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8;1-2-3-4-5-6-9-7-8(10)11/h7-8,10H,2-6H2,1H3,(H,11,12);9H,2-7H2,1H3,(H,10,11)/t7-;/m0./s1
InChIKeyNAIIUBVVFLPXRY-FJXQXJEOSA-N
MW330.47 g/mol
LogP2.62
Rot. Bonds10

About (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid

(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid (PubChem CID 159723449) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid
PubChem CID159723449
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Name(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid
SMILESCCCCCCNCC(=O)O.C[C@H](NC1CCCCC1)C(=O)O
InChIInChI=1S/C9H17NO2.C8H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8;1-2-3-4-5-6-9-7-8(10)11/h7-8,10H,2-6H2,1H3,(H,11,12);9H,2-7H2,1H3,(H,10,11)/t7-;/m0./s1
InChIKeyNAIIUBVVFLPXRY-FJXQXJEOSA-N
XLogP2.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.62
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

2-(butylamino)acetic acid;(2S)-2-(cyclohexylamino)propanoic acid
CID 69297250
(2S)-2-(cyclohexylamino)propanoic acid;(2S)-2-(cyclopentylamino)propanoic acid
CID 118008390
N-cyclohexyl-2-(hexadecylamino)acetamide
CID 54808904
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
2-[(4-pentylcyclohexyl)amino]propanoic acid
CID 174627181
(2R)-N-cyclohexyl-2-(hexylamino)propanamide
CID 95357979
2-[3-(cyclohexylamino)propylamino]acetic acid
CID 172685431
2-(cyclohexylamino)heptanoic acid
CID 60998800
ethyl 2-(cyclooctylamino)propanoate
CID 61498293
4-(hexylamino)-2-methyl-3-oxobutanoic acid
CID 141363950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid?
The IUPAC name of (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid (CID 159723449) is (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid.
What is the SMILES notation for (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid?
The canonical SMILES for (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid is CCCCCCNCC(=O)O.C[C@H](NC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid?
The InChIKey is NAIIUBVVFLPXRY-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17NO2.C8H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8;1-2-3-4-5-6-9-7-8(10)11/h7-8,10H,2-6H2,1H3,(H,11,12);9H,2-7H2,1H3,(H,10,11)/t7-;/m0./s1.
What are the key properties of (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid?
(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid has a molecular weight of 330.47 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid is sourced from PubChem (CID 159723449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).