(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid

C14H28N4O4 — CID 169025383

IUPAC(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C14H28N4O4/c1-15-12(13(20)21)4-2-3-5-16-14(22)18-8-6-17(7-9-18)10-11-19/h12,15,19H,2-11H2,1H3,(H,16,22)(H,20,21)/t12-/m0/s1
InChIKeyUQOGWLJXZNAHCJ-LBPRGKRZSA-N
MW316.40 g/mol
LogP-0.85
Rot. Bonds9

About (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid

(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 169025383) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid
PubChem CID169025383
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C14H28N4O4/c1-15-12(13(20)21)4-2-3-5-16-14(22)18-8-6-17(7-9-18)10-11-19/h12,15,19H,2-11H2,1H3,(H,16,22)(H,20,21)/t12-/m0/s1
InChIKeyUQOGWLJXZNAHCJ-LBPRGKRZSA-N
XLogP-0.85
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
CID 167175161
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 62670111
6-[(4-acetylpiperazine-1-carbonyl)amino]-2-aminohexanoic acid
CID 130218221
4-(2-hydroxyethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 108890532
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
CID 169025319
(2S)-6-[[(2S)-2-hydroxypropanoyl]amino]-2-(methylamino)hexanoic acid
CID 169025304
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848
2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 107223998
2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
CID 107224020

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid (CID 169025383) is (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)N1CCN(CCO)CC1)C(=O)O.
What is the InChIKey of (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid?
The InChIKey is UQOGWLJXZNAHCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-15-12(13(20)21)4-2-3-5-16-14(22)18-8-6-17(7-9-18)10-11-19/h12,15,19H,2-11H2,1H3,(H,16,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid?
(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 316.40 g/mol, XLogP of -0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 169025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).