(2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid

C14H26N4O5 — CID 169025433

IUPAC(2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid
SMILESN[C@@H](CCCCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C14H26N4O5/c15-11(13(21)22)4-2-1-3-5-16-14(23)18-8-6-17(7-9-18)10-12(19)20/h11H,1-10,15H2,(H,16,23)(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyUPHWATUKMNFEKF-NSHDSACASA-N
MW330.39 g/mol
LogP-0.63
Rot. Bonds9

About (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid

(2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid (PubChem CID 169025433) has the molecular formula C14H26N4O5 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid
PubChem CID169025433
Molecular FormulaC14H26N4O5
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name(2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid
SMILESN[C@@H](CCCCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C14H26N4O5/c15-11(13(21)22)4-2-1-3-5-16-14(23)18-8-6-17(7-9-18)10-12(19)20/h11H,1-10,15H2,(H,16,23)(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyUPHWATUKMNFEKF-NSHDSACASA-N
XLogP-0.63
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.63
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid?
The IUPAC name of (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid (CID 169025433) is (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid.
What is the SMILES notation for (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid?
The canonical SMILES for (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid is N[C@@H](CCCCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid?
The InChIKey is UPHWATUKMNFEKF-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N4O5/c15-11(13(21)22)4-2-1-3-5-16-14(23)18-8-6-17(7-9-18)10-12(19)20/h11H,1-10,15H2,(H,16,23)(H,19,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid?
(2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid has a molecular weight of 330.39 g/mol, XLogP of -0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 169025433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).