(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid

C18H26N4O5 — CID 169024966

IUPAC(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@H](Cc1ccc(CNC(=O)N2CCN(CC(=O)O)CC2)cc1)C(=O)O
InChIInChI=1S/C18H26N4O5/c1-19-15(17(25)26)10-13-2-4-14(5-3-13)11-20-18(27)22-8-6-21(7-9-22)12-16(23)24/h2-5,15,19H,6-12H2,1H3,(H,20,27)(H,23,24)(H,25,26)/t15-/m1/s1
InChIKeyPGPVFASRANIDRH-OAHLLOKOSA-N
MW378.43 g/mol
LogP-0.19
Rot. Bonds8

About (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid

(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid (PubChem CID 169024966) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid
PubChem CID169024966
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@H](Cc1ccc(CNC(=O)N2CCN(CC(=O)O)CC2)cc1)C(=O)O
InChIInChI=1S/C18H26N4O5/c1-19-15(17(25)26)10-13-2-4-14(5-3-13)11-20-18(27)22-8-6-21(7-9-22)12-16(23)24/h2-5,15,19H,6-12H2,1H3,(H,20,27)(H,23,24)(H,25,26)/t15-/m1/s1
InChIKeyPGPVFASRANIDRH-OAHLLOKOSA-N
XLogP-0.19
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
CID 169025319
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
4-[2-(benzylamino)-2-oxoethyl]-N-[[4-[methyl(propan-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxamide
CID 55794432
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
(2S)-2-(methylamino)-3-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 67670933
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-[4,7-bis(carboxymethyl)-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20707249
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126714170
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
CID 71783480

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid (CID 169024966) is (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid is CN[C@H](Cc1ccc(CNC(=O)N2CCN(CC(=O)O)CC2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid?
The InChIKey is PGPVFASRANIDRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-19-15(17(25)26)10-13-2-4-14(5-3-13)11-20-18(27)22-8-6-21(7-9-22)12-16(23)24/h2-5,15,19H,6-12H2,1H3,(H,20,27)(H,23,24)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid?
(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid has a molecular weight of 378.43 g/mol, XLogP of -0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 169024966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).