(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid

C23H35N5O6 — CID 58601931

IUPAC(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid
SMILESCC(=O)NCCN(CCNC(C)=O)CC(=O)NCc1cccc(CNC(=O)[C@@H](C)CC(=O)O)c1
InChIInChI=1S/C23H35N5O6/c1-16(11-22(32)33)23(34)27-14-20-6-4-5-19(12-20)13-26-21(31)15-28(9-7-24-17(2)29)10-8-25-18(3)30/h4-6,12,16H,7-11,13-15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,27,34)(H,32,33)/t16-/m0/s1
InChIKeyYJVZCHFTBDPSIW-INIZCTEOSA-N
MW477.56 g/mol
LogP-0.40
Rot. Bonds15

About (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid

(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 58601931) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid
PubChem CID58601931
Molecular FormulaC23H35N5O6
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Name(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid
SMILESCC(=O)NCCN(CCNC(C)=O)CC(=O)NCc1cccc(CNC(=O)[C@@H](C)CC(=O)O)c1
InChIInChI=1S/C23H35N5O6/c1-16(11-22(32)33)23(34)27-14-20-6-4-5-19(12-20)13-26-21(31)15-28(9-7-24-17(2)29)10-8-25-18(3)30/h4-6,12,16H,7-11,13-15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,27,34)(H,32,33)/t16-/m0/s1
InChIKeyYJVZCHFTBDPSIW-INIZCTEOSA-N
XLogP-0.40
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
CID 58903945
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
2-acetamido-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 55205235
3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
CID 82326877
3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115164577
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
(2S)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylbutanamide
CID 95145860
N-benzyl-2-(diethylamino)acetamide
CID 969777
2-[2-aminoethyl(2-phenylethyl)amino]-N-[(3-methylphenyl)methyl]acetamide
CID 120872033

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid (CID 58601931) is (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid is CC(=O)NCCN(CCNC(C)=O)CC(=O)NCc1cccc(CNC(=O)[C@@H](C)CC(=O)O)c1.
What is the InChIKey of (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is YJVZCHFTBDPSIW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-16(11-22(32)33)23(34)27-14-20-6-4-5-19(12-20)13-26-21(31)15-28(9-7-24-17(2)29)10-8-25-18(3)30/h4-6,12,16H,7-11,13-15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,27,34)(H,32,33)/t16-/m0/s1.
What are the key properties of (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid?
(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 477.56 g/mol, XLogP of -0.40, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 58601931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).